5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide

C21H15F6N3O2 — CID 89310600

About 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide

5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 89310600) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide
• PubChem CID: 89310600
• Molecular Formula: C21H15F6N3O2
• Molecular Weight: 455.36 g/mol
• Exact Mass: 455.11
• IUPAC Name: 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1
• InChI: InChI=1S/C21H15F6N3O2/c1-32-14-8-9-16(29-11-14)19(31)30-17(12-4-6-13(7-5-12)20(22,23)24)18-15(21(25,26)27)3-2-10-28-18/h2-11,17H,1H3,(H,30,31)/t17-/m0/s1
• InChIKey: LBMFXTXUXLSAHP-KRWDZBQOSA-N
• XLogP: 5.04
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.36
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide?

The IUPAC name of 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide (CID 89310600) is 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide is COc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)nc1.

What is the InChIKey of 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide?

The InChIKey is LBMFXTXUXLSAHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-32-14-8-9-16(29-11-14)19(31)30-17(12-4-6-13(7-5-12)20(22,23)24)18-15(21(25,26)27)3-2-10-28-18/h2-11,17H,1H3,(H,30,31)/t17-/m0/s1.

What are the key properties of 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide?

5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89310600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).