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

C21H23ClF3N3O2S — CID 25056092

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2S.ClH/c22-16-11-18(24)17(23)9-14(16)8-15(25)10-19(28)27-6-7-30-21(27)20(29)26-12-13-4-2-1-3-5-13;/h1-5,9,11,15,21H,6-8,10,12,25H2,(H,26,29);1H/t15-,21?;/m1./s1
InChIKeyNGZZRNQZCOOQHZ-NBDGTZBISA-N
MW473.95 g/mol
LogP3.00
Rot. Bonds7

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride (PubChem CID 25056092) has the molecular formula C21H23ClF3N3O2S and a molecular weight of 473.95 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride
PubChem CID25056092
Molecular FormulaC21H23ClF3N3O2S
Molecular Weight473.95 g/mol
Exact Mass473.12
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2S.ClH/c22-16-11-18(24)17(23)9-14(16)8-15(25)10-19(28)27-6-7-30-21(27)20(29)26-12-13-4-2-1-3-5-13;/h1-5,9,11,15,21H,6-8,10,12,25H2,(H,26,29);1H/t15-,21?;/m1./s1
InChIKeyNGZZRNQZCOOQHZ-NBDGTZBISA-N
XLogP3.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride (CID 25056092) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The InChIKey is NGZZRNQZCOOQHZ-NBDGTZBISA-N. The full InChI is InChI=1S/C21H22F3N3O2S.ClH/c22-16-11-18(24)17(23)9-14(16)8-15(25)10-19(28)27-6-7-30-21(27)20(29)26-12-13-4-2-1-3-5-13;/h1-5,9,11,15,21H,6-8,10,12,25H2,(H,26,29);1H/t15-,21?;/m1./s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride has a molecular weight of 473.95 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-benzyl-1,3-thiazolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 25056092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).