N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C24H16F5N3O — CID 90124743

About N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 90124743) has the molecular formula C24H16F5N3O and a molecular weight of 457.40 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 90124743
• Molecular Formula: C24H16F5N3O
• Molecular Weight: 457.40 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: O=C(N[C@@H](c1ccc(CF)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1
• InChI: InChI=1S/C24H16F5N3O/c25-13-17-6-5-15(12-19(17)26)21(22-18(24(27,28)29)4-2-10-31-22)32-23(33)16-7-8-20-14(11-16)3-1-9-30-20/h1-12,21H,13H2,(H,32,33)/t21-/m0/s1
• InChIKey: QMNQHWFAUMDXCG-NRFANRHFSA-N
• XLogP: 5.78
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.40
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The IUPAC name of N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 90124743) is N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The canonical SMILES for N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is O=C(N[C@@H](c1ccc(CF)c(F)c1)c1ncccc1C(F)(F)F)c1ccc2ncccc2c1.

What is the InChIKey of N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The InChIKey is QMNQHWFAUMDXCG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16F5N3O/c25-13-17-6-5-15(12-19(17)26)21(22-18(24(27,28)29)4-2-10-31-22)32-23(33)16-7-8-20-14(11-16)3-1-9-30-20/h1-12,21H,13H2,(H,32,33)/t21-/m0/s1.

What are the key properties of N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 457.40 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 90124743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).