4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C22H13F6N3O — CID 89310378

IUPAC4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C22H13F6N3O/c23-21(24,25)16-9-7-14(8-10-16)18(19-17(22(26,27)28)2-1-11-30-19)31-20(32)15-5-3-13(12-29)4-6-15/h1-11,18H,(H,31,32)/t18-/m0/s1
InChIKeyZTQJAXODDVWNCC-SFHVURJKSA-N
MW449.35 g/mol
LogP5.51
Rot. Bonds4

About 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 89310378) has the molecular formula C22H13F6N3O and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID89310378
Molecular FormulaC22H13F6N3O
Molecular Weight449.35 g/mol
Exact Mass449.10
IUPAC Name4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C22H13F6N3O/c23-21(24,25)16-9-7-14(8-10-16)18(19-17(22(26,27)28)2-1-11-30-19)31-20(32)15-5-3-13(12-29)4-6-15/h1-11,18H,(H,31,32)/t18-/m0/s1
InChIKeyZTQJAXODDVWNCC-SFHVURJKSA-N
XLogP5.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 89310378) is 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is ZTQJAXODDVWNCC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H13F6N3O/c23-21(24,25)16-9-7-14(8-10-16)18(19-17(22(26,27)28)2-1-11-30-19)31-20(32)15-5-3-13(12-29)4-6-15/h1-11,18H,(H,31,32)/t18-/m0/s1.
What are the key properties of 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 449.35 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 89310378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).