3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride

C20H22ClF3N4O4S2 — CID 25057657

About 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (PubChem CID 25057657) has the molecular formula C20H22ClF3N4O4S2 and a molecular weight of 539.00 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
• PubChem CID: 25057657
• Molecular Formula: C20H22ClF3N4O4S2
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.07
• IUPAC Name: 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCSC1C(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H21F3N4O4S2.ClH/c21-15-10-17(23)16(22)8-11(15)7-12(24)9-18(28)27-5-6-32-20(27)19(29)26-13-1-3-14(4-2-13)33(25,30)31;/h1-4,8,10,12,20H,5-7,9,24H2,(H,26,29)(H2,25,30,31);1H/t12-,20?;/m1./s1
• InChIKey: KFVBZXLPEOHOIS-IRYQMJBDSA-N
• XLogP: 1.97
• TPSA: 135.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (CID 25057657) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.

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

The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?

The InChIKey is KFVBZXLPEOHOIS-IRYQMJBDSA-N. The full InChI is InChI=1S/C20H21F3N4O4S2.ClH/c21-15-10-17(23)16(22)8-11(15)7-12(24)9-18(28)27-5-6-32-20(27)19(29)26-13-1-3-14(4-2-13)33(25,30)31;/h1-4,8,10,12,20H,5-7,9,24H2,(H,26,29)(H2,25,30,31);1H/t12-,20?;/m1./s1.

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride has a molecular weight of 539.00 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 25057657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).