N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

C26H20ClF4N5O3S — CID 44912041

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 44912041) has the molecular formula C26H20ClF4N5O3S and a molecular weight of 593.99 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 44912041
• Molecular Formula: C26H20ClF4N5O3S
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.09
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccc(F)cc1
• InChI: InChI=1S/C26H20ClF4N5O3S/c1-39-21-5-3-2-4-18(21)24(38)32-13-22-34-35-25(36(22)17-9-7-16(28)8-10-17)40-14-23(37)33-20-12-15(26(29,30)31)6-11-19(20)27/h2-12H,13-14H2,1H3,(H,32,38)(H,33,37)
• InChIKey: KPVJFYFRCZVYQN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 44912041) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccc(F)cc1.

What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The InChIKey is KPVJFYFRCZVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N5O3S/c1-39-21-5-3-2-4-18(21)24(38)32-13-22-34-35-25(36(22)17-9-7-16(28)8-10-17)40-14-23(37)33-20-12-15(26(29,30)31)6-11-19(20)27/h2-12H,13-14H2,1H3,(H,32,38)(H,33,37).

What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 593.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 44912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).