N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C32H33F3N6O4S2 — CID 43948113

About N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43948113) has the molecular formula C32H33F3N6O4S2 and a molecular weight of 686.78 g/mol. Its IUPAC name is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 43948113
• Molecular Formula: C32H33F3N6O4S2
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.20
• IUPAC Name: N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H33F3N6O4S2/c1-21-9-10-22(2)27(17-21)37-29(42)20-46-31-39-38-28(41(31)25-8-6-7-24(18-25)32(33,34)35)19-36-30(43)23-11-13-26(14-12-23)47(44,45)40-15-4-3-5-16-40/h6-14,17-18H,3-5,15-16,19-20H2,1-2H3,(H,36,43)(H,37,42)
• InChIKey: ABMMJUWUBHFSJB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 43948113) is N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is ABMMJUWUBHFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4S2/c1-21-9-10-22(2)27(17-21)37-29(42)20-46-31-39-38-28(41(31)25-8-6-7-24(18-25)32(33,34)35)19-36-30(43)23-11-13-26(14-12-23)47(44,45)40-15-4-3-5-16-40/h6-14,17-18H,3-5,15-16,19-20H2,1-2H3,(H,36,43)(H,37,42).

What are the key properties of N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 686.78 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).