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

C32H30F3N5O4S — CID 10304817

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

N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 10304817) has the molecular formula C32H30F3N5O4S and a molecular weight of 637.68 g/mol. Its IUPAC name is N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 10304817
• Molecular Formula: C32H30F3N5O4S
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide
• SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1-c1ccc(S(=O)(=O)NC(=O)c2cc[nH]c2C)cc1
• InChI: InChI=1S/C32H30F3N5O4S/c1-3-4-13-29-37-40(28-12-8-7-11-27(28)32(33,34)35)31(42)39(29)20-23-9-5-6-10-26(23)22-14-16-24(17-15-22)45(43,44)38-30(41)25-18-19-36-21(25)2/h5-12,14-19,36H,3-4,13,20H2,1-2H3,(H,38,41)
• InChIKey: GJSSOWNNRJXZIQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 118.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide (CID 10304817) is N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1-c1ccc(S(=O)(=O)NC(=O)c2cc[nH]c2C)cc1.

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

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

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

N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 637.68 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10304817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).