N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide

C20H15F4N3O2 — CID 90124726

About N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 90124726) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
• PubChem CID: 90124726
• Molecular Formula: C20H15F4N3O2
• Molecular Weight: 405.35 g/mol
• Exact Mass: 405.11
• IUPAC Name: N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
• SMILES: O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cccc(=O)[nH]1
• InChI: InChI=1S/C20H15F4N3O2/c21-11-12-6-8-13(9-7-12)17(18-14(20(22,23)24)3-2-10-25-18)27-19(29)15-4-1-5-16(28)26-15/h1-10,17H,11H2,(H,26,28)(H,27,29)/t17-/m0/s1
• InChIKey: LKMGRWUZZFPCNT-KRWDZBQOSA-N
• XLogP: 3.78
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.35
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?

The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide (CID 90124726) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide.

What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?

The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1cccc(=O)[nH]1.

What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?

The InChIKey is LKMGRWUZZFPCNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15F4N3O2/c21-11-12-6-8-13(9-7-12)17(18-14(20(22,23)24)3-2-10-25-18)27-19(29)15-4-1-5-16(28)26-15/h1-10,17H,11H2,(H,26,28)(H,27,29)/t17-/m0/s1.

What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide?

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 405.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 90124726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).