N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C31H33F3N2O7S — CID 3882111

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3882111) has the molecular formula C31H33F3N2O7S and a molecular weight of 634.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 3882111
• Molecular Formula: C31H33F3N2O7S
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2CSC(c3ccc(C(F)(F)F)cc3)N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C31H33F3N2O7S/c1-39-23-11-6-18(14-24(23)40-2)12-13-35-28(37)22-17-44-30(19-7-9-21(10-8-19)31(32,33)34)36(22)29(38)20-15-25(41-3)27(43-5)26(16-20)42-4/h6-11,14-16,22,30H,12-13,17H2,1-5H3,(H,35,37)
• InChIKey: AJKUJXGZQWSSCV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 3882111) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(CCNC(=O)C2CSC(c3ccc(C(F)(F)F)cc3)N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is AJKUJXGZQWSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O7S/c1-39-23-11-6-18(14-24(23)40-2)12-13-35-28(37)22-17-44-30(19-7-9-21(10-8-19)31(32,33)34)36(22)29(38)20-15-25(41-3)27(43-5)26(16-20)42-4/h6-11,14-16,22,30H,12-13,17H2,1-5H3,(H,35,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 634.67 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3882111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).