N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C24H17F6N5O2S2 — CID 44911791

About N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 44911791) has the molecular formula C24H17F6N5O2S2 and a molecular weight of 585.56 g/mol. Its IUPAC name is N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 44911791
• Molecular Formula: C24H17F6N5O2S2
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.07
• IUPAC Name: N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H17F6N5O2S2/c25-23(26,27)14-5-3-6-15(11-14)35-19(12-31-21(37)18-9-4-10-38-18)33-34-22(35)39-13-20(36)32-17-8-2-1-7-16(17)24(28,29)30/h1-11H,12-13H2,(H,31,37)(H,32,36)
• InChIKey: GRDNIPPFJMCDAW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 44911791) is N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is GRDNIPPFJMCDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O2S2/c25-23(26,27)14-5-3-6-15(11-14)35-19(12-31-21(37)18-9-4-10-38-18)33-34-22(35)39-13-20(36)32-17-8-2-1-7-16(17)24(28,29)30/h1-11H,12-13H2,(H,31,37)(H,32,36).

What are the key properties of N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44911791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).