3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C32H34ClF3N4O4S — CID 21042647

About 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 21042647) has the molecular formula C32H34ClF3N4O4S and a molecular weight of 663.16 g/mol. Its IUPAC name is 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 21042647
• Molecular Formula: C32H34ClF3N4O4S
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.19
• IUPAC Name: 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CSC1(C)C
• InChI: InChI=1S/C32H34ClF3N4O4S/c1-19-9-7-8-12-21(19)17-37-28(42)27-31(2,3)45-18-40(27)29(43)26(41)25(15-20-10-5-4-6-11-20)39-30(44)38-22-13-14-24(33)23(16-22)32(34,35)36/h4-14,16,25-27,41H,15,17-18H2,1-3H3,(H,37,42)(H2,38,39,44)
• InChIKey: UZGWXBRZRQHYFD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 21042647) is 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CSC1(C)C.

What is the InChIKey of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is UZGWXBRZRQHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O4S/c1-19-9-7-8-12-21(19)17-37-28(42)27-31(2,3)45-18-40(27)29(43)26(41)25(15-20-10-5-4-6-11-20)39-30(44)38-22-13-14-24(33)23(16-22)32(34,35)36/h4-14,16,25-27,41H,15,17-18H2,1-3H3,(H,37,42)(H2,38,39,44).

What are the key properties of 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 663.16 g/mol, XLogP of 5.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).