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Pharmaceutical impurity

Olopatadine Impurity 32

Olopatadine Impurity 32 is listed in the pharmaceutical impurity collection under CAS 1346606-15-2. Its represented structure has formula C23H24F3NO5 and a calculated molecular weight of 451.44 g/mol.

2D chemical structure

H N O O O O H O F F F ( Z )

Chemical identity

Catalog name
Olopatadine Impurity 32
Common name
Olopatadine Impurity 32
Chemical name
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CAS
1346606-15-2
SMILES
CNCC/C=C1/c2ccccc2COc2ccc(CC(=O)OC)cc21.O=C(O)C(F)(F)F
InChI
InChI=1S/C21H23NO3.C2HF3O2/c1-22-11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24-2;3-2(4,5)1(6)7/h3-4,6-10,12,22H,5,11,13-14H2,1-2H3;(H,6,7)/b18-8-;
InChIKey
CZIZLERUQIMDDT-NOILCQHBSA-N
Associated API
Olopatadine

Record ID: Ad8ff8fae4c47

Computed properties

C23H24F3NO5 Molecular formula
451.441 g/molMolecular weight
451.1607 DaMonoisotopic exact mass
84.86 ŲTopological polar surface area
3.969 Calculated LogP (Wildman–Crippen)
112.2495 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

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

Element composition

C F H N O 0 6 12 18 24 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 weight451.44179.02
Calculated LogP (Wildman–Crippen)3.96978.10
Topological polar surface area84.8661.78
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H24F3NO5dimensionless
Molecular weight451.441g/mol
Monoisotopic exact mass451.1607Da
Topological polar surface area84.86Ų
Calculated LogP (Wildman–Crippen)3.969dimensionless
Molar refractivity (Wildman–Crippen)112.2495cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms32count
Heteroatoms9count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3043fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area183.2041Ų
Valence electrons172count
Radical electrons0count
Bertz complexity985.8374index
Balaban J0index

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 Olopatadine Impurity 32

Qualification and safety assessment of Olopatadine Impurity 32

Explore toxicological qualification of Olopatadine Impurity 32 and ICH M7 mutagenic impurity assessment of Olopatadine Impurity 32 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Olopatadine Impurity 32 and acceptable intake and limit justification for Olopatadine Impurity 32. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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