3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide

C22H24F3N3O2S — CID 143723966

About 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide

3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 143723966) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide
• PubChem CID: 143723966
• Molecular Formula: C22H24F3N3O2S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.15
• IUPAC Name: 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide
• SMILES: Cc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C22H24F3N3O2S/c1-13-2-4-14(5-3-13)12-27-21(30)22-28(6-7-31-22)20(29)10-16(26)8-15-9-18(24)19(25)11-17(15)23/h2-5,9,11,16,22H,6-8,10,12,26H2,1H3,(H,27,30)
• InChIKey: PTCSHRCMFSXEEQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide (CID 143723966) is 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide.

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

The canonical SMILES for 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide is Cc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1.

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

The InChIKey is PTCSHRCMFSXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-13-2-4-14(5-3-13)12-27-21(30)22-28(6-7-31-22)20(29)10-16(26)8-15-9-18(24)19(25)11-17(15)23/h2-5,9,11,16,22H,6-8,10,12,26H2,1H3,(H,27,30).

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

3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 143723966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).