6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide

C22H20F6N6O3 — CID 156742124

About 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide

6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 156742124) has the molecular formula C22H20F6N6O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
• PubChem CID: 156742124
• Molecular Formula: C22H20F6N6O3
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.15
• IUPAC Name: 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
• SMILES: CON(C)C(=O)c1ccc(-n2nc(C)nc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C22H20F6N6O3/c1-11(30-19(35)14-7-15(21(23,24)25)9-16(8-14)22(26,27)28)18-31-12(2)32-34(18)17-6-5-13(10-29-17)20(36)33(3)37-4/h5-11H,1-4H3,(H,30,35)
• InChIKey: BDXHEJDFVNHXAM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide (CID 156742124) is 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide is CON(C)C(=O)c1ccc(-n2nc(C)nc2C(C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.

What is the InChIKey of 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The InChIKey is BDXHEJDFVNHXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O3/c1-11(30-19(35)14-7-15(21(23,24)25)9-16(8-14)22(26,27)28)18-31-12(2)32-34(18)17-6-5-13(10-29-17)20(36)33(3)37-4/h5-11H,1-4H3,(H,30,35).

What are the key properties of 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 156742124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).