N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide

C32H27ClF3N5O4S — CID 10417031

About N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide (PubChem CID 10417031) has the molecular formula C32H27ClF3N5O4S and a molecular weight of 670.11 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide
• PubChem CID: 10417031
• Molecular Formula: C32H27ClF3N5O4S
• Molecular Weight: 670.11 g/mol
• Exact Mass: 669.14
• IUPAC Name: N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide
• SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccnc2Cl)cc1
• InChI: InChI=1S/C32H27ClF3N5O4S/c1-2-3-14-28-38-41(26-12-6-5-11-25(26)32(34,35)36)31(43)40(28)20-21-15-17-22(18-16-21)23-9-4-7-13-27(23)46(44,45)39-30(42)24-10-8-19-37-29(24)33/h4-13,15-19H,2-3,14,20H2,1H3,(H,39,42)
• InChIKey: DZQVFTZIXNLOIV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide?

The IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide (CID 10417031) is N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide.

What is the SMILES notation for N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide?

The canonical SMILES for N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccnc2Cl)cc1.

What is the InChIKey of N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide?

The InChIKey is DZQVFTZIXNLOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N5O4S/c1-2-3-14-28-38-41(26-12-6-5-11-25(26)32(34,35)36)31(43)40(28)20-21-15-17-22(18-16-21)23-9-4-7-13-27(23)46(44,45)39-30(42)24-10-8-19-37-29(24)33/h4-13,15-19H,2-3,14,20H2,1H3,(H,39,42).

What are the key properties of N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide?

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide has a molecular weight of 670.11 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 10417031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).