Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol

Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol is listed in the pharmaceutical impurity collection under CAS 104953-06-2. Its represented structure has formula C32H39NO and a calculated molecular weight of 453.67 g/mol.

2D chemical structure

N O H ( E )

Chemical identity

Catalog name
Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol
Common name
Terfenadine Imp. G (EP)
Chemical name
[1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol
CAS
104953-06-2
SMILES
CC(C)(C)c1ccc(/C=C/CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChI
InChI=1S/C32H39NO/c1-31(2,3)27-19-17-26(18-20-27)12-10-11-23-33-24-21-30(22-25-33)32(34,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-20,30,34H,11,21-25H2,1-3H3/b12-10+
InChIKey
LQTTZRLNHNLXQW-ZRDIBKRKSA-N
Associated API
Terfenadine

Record ID: A77797e435c0d

Computed properties

C32H39NO Molecular formula
453.67 g/molMolecular weight
453.3032 DaMonoisotopic exact mass
23.47 ŲTopological polar surface area
7.0355 Calculated LogP (Wildman–Crippen)
143.8398 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 10 20 30 40 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight453.6779.45
Calculated LogP (Wildman–Crippen)7.035597.15
Topological polar surface area23.478.35
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC32H39NOdimensionless
Molecular weight453.67g/mol
Monoisotopic exact mass453.3032Da
Topological polar surface area23.47Ų
Calculated LogP (Wildman–Crippen)7.0355dimensionless
Molar refractivity (Wildman–Crippen)143.8398cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)7count
Heavy atoms34count
Heteroatoms2count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.375fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area205.5134Ų
Valence electrons178count
Radical electrons0count
Bertz complexity1,000.176index
Balaban J1.336index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol

Qualification and safety assessment of Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol

Explore toxicological qualification of Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol and ICH M7 mutagenic impurity assessment of Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol and acceptable intake and limit justification for Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Terfenadine Imp. G (EP): [1-[4-[4-(1,1-Dimethylethyl)- phenyl]but-3-enyl]piperidin-4- yl]diphenylmethanol

Explore Altox services and software through the Altox Pharma-Hub.