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

C32H30F3N5O4S — CID 10009288

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

N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 10009288) has the molecular formula C32H30F3N5O4S and a molecular weight of 637.68 g/mol. Its IUPAC name is N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
• PubChem CID: 10009288
• Molecular Formula: C32H30F3N5O4S
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
• SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3cccn3C)cc2)cc1
• InChI: InChI=1S/C32H30F3N5O4S/c1-3-4-11-29-36-40(27-9-6-5-8-26(27)32(33,34)35)31(42)39(29)21-22-12-14-23(15-13-22)24-16-18-25(19-17-24)45(43,44)37-30(41)28-10-7-20-38(28)2/h5-10,12-20H,3-4,11,21H2,1-2H3,(H,37,41)
• InChIKey: YKPUYJBIHXMJJR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 10009288) is N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3cccn3C)cc2)cc1.

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

The InChIKey is YKPUYJBIHXMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4S/c1-3-4-11-29-36-40(27-9-6-5-8-26(27)32(33,34)35)31(42)39(29)21-22-12-14-23(15-13-22)24-16-18-25(19-17-24)45(43,44)37-30(41)28-10-7-20-38(28)2/h5-10,12-20H,3-4,11,21H2,1-2H3,(H,37,41).

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

N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 637.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10009288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).