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

C27H22ClF4N5O4S — CID 44912416

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 44912416) has the molecular formula C27H22ClF4N5O4S and a molecular weight of 624.02 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• PubChem CID: 44912416
• Molecular Formula: C27H22ClF4N5O4S
• Molecular Weight: 624.02 g/mol
• Exact Mass: 623.10
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
• SMILES: COc1ccc(OC)c(-n2c(CNC(=O)c3cccc(F)c3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
• InChI: InChI=1S/C27H22ClF4N5O4S/c1-40-18-7-9-22(41-2)21(12-18)37-23(13-33-25(39)15-4-3-5-17(29)10-15)35-36-26(37)42-14-24(38)34-20-11-16(27(30,31)32)6-8-19(20)28/h3-12H,13-14H2,1-2H3,(H,33,39)(H,34,38)
• InChIKey: NDCIUDJKDDICNO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 44912416) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

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

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is COc1ccc(OC)c(-n2c(CNC(=O)c3cccc(F)c3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.

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

The InChIKey is NDCIUDJKDDICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N5O4S/c1-40-18-7-9-22(41-2)21(12-18)37-23(13-33-25(39)15-4-3-5-17(29)10-15)35-36-26(37)42-14-24(38)34-20-11-16(27(30,31)32)6-8-19(20)28/h3-12H,13-14H2,1-2H3,(H,33,39)(H,34,38).

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 624.02 g/mol, XLogP of 5.76, 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-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 44912416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).