3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C26H30F3N3O4S — CID 21042507

About 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 21042507) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 21042507
• Molecular Formula: C26H30F3N3O4S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)C(F)(F)F)CSC1(C)C
• InChI: InChI=1S/C26H30F3N3O4S/c1-16-9-7-8-12-18(16)14-30-22(34)21-25(2,3)37-15-32(21)23(35)20(33)19(31-24(36)26(27,28)29)13-17-10-5-4-6-11-17/h4-12,19-21,33H,13-15H2,1-3H3,(H,30,34)(H,31,36)
• InChIKey: HINIVCIXYTYZAB-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 21042507) is 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)C(F)(F)F)CSC1(C)C.

What is the InChIKey of 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is HINIVCIXYTYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-16-9-7-8-12-18(16)14-30-22(34)21-25(2,3)37-15-32(21)23(35)20(33)19(31-24(36)26(27,28)29)13-17-10-5-4-6-11-17/h4-12,19-21,33H,13-15H2,1-3H3,(H,30,34)(H,31,36).

What are the key properties of 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).