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

C29H26F4N6O4S2 — CID 43948235

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

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 43948235) has the molecular formula C29H26F4N6O4S2 and a molecular weight of 662.69 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• PubChem CID: 43948235
• Molecular Formula: C29H26F4N6O4S2
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.14
• IUPAC Name: N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H26F4N6O4S2/c30-21-8-10-22(11-9-21)35-26(40)18-44-28-37-36-25(39(28)23-5-3-4-20(16-23)29(31,32)33)17-34-27(41)19-6-12-24(13-7-19)45(42,43)38-14-1-2-15-38/h3-13,16H,1-2,14-15,17-18H2,(H,34,41)(H,35,40)
• InChIKey: PZVNUDRXBFVPFR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 43948235) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1.

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

The InChIKey is PZVNUDRXBFVPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O4S2/c30-21-8-10-22(11-9-21)35-26(40)18-44-28-37-36-25(39(28)23-5-3-4-20(16-23)29(31,32)33)17-34-27(41)19-6-12-24(13-7-19)45(42,43)38-14-1-2-15-38/h3-13,16H,1-2,14-15,17-18H2,(H,34,41)(H,35,40).

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

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 662.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).