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

C32H29F3N4O4S2 — CID 10326971

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

N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide (PubChem CID 10326971) has the molecular formula C32H29F3N4O4S2 and a molecular weight of 654.74 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-3-methylthiophene-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-3-methylthiophene-2-carboxamide
• PubChem CID: 10326971
• Molecular Formula: C32H29F3N4O4S2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.16
• IUPAC Name: N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide
• SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3sccc3C)cc2)cc1
• InChI: InChI=1S/C32H29F3N4O4S2/c1-3-4-9-28-36-39(27-8-6-5-7-26(27)32(33,34)35)31(41)38(28)20-22-10-12-23(13-11-22)24-14-16-25(17-15-24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-8,10-19H,3-4,9,20H2,1-2H3,(H,37,40)
• InChIKey: OHMYBMQEIBYAPT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 103.06 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	654.74
LogP ≤ 5	6.60
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-3-methylthiophene-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-3-methylthiophene-2-carboxamide (CID 10326971) is N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-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-3-methylthiophene-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-3-methylthiophene-2-carboxamide is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3sccc3C)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-3-methylthiophene-2-carboxamide?

The InChIKey is OHMYBMQEIBYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4S2/c1-3-4-9-28-36-39(27-8-6-5-7-26(27)32(33,34)35)31(41)38(28)20-22-10-12-23(13-11-22)24-14-16-25(17-15-24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-8,10-19H,3-4,9,20H2,1-2H3,(H,37,40).

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-3-methylthiophene-2-carboxamide?

N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide has a molecular weight of 654.74 g/mol, XLogP of 6.60, 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-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 10326971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).