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

C20H22ClF3N4O2S — CID 25054020

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O2S.ClH/c21-15-10-17(23)16(22)8-13(15)7-14(24)9-18(28)27-5-6-30-20(27)19(29)26-11-12-1-3-25-4-2-12;/h1-4,8,10,14,20H,5-7,9,11,24H2,(H,26,29);1H/t14-,20?;/m1./s1
InChIKeyAGAOGDLZRGHECZ-VQISVFHGSA-N
MW474.94 g/mol
LogP2.40
Rot. Bonds7

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (PubChem CID 25054020) has the molecular formula C20H22ClF3N4O2S and a molecular weight of 474.94 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
PubChem CID25054020
Molecular FormulaC20H22ClF3N4O2S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O2S.ClH/c21-15-10-17(23)16(22)8-13(15)7-14(24)9-18(28)27-5-6-30-20(27)19(29)26-11-12-1-3-25-4-2-12;/h1-4,8,10,14,20H,5-7,9,11,24H2,(H,26,29);1H/t14-,20?;/m1./s1
InChIKeyAGAOGDLZRGHECZ-VQISVFHGSA-N
XLogP2.40
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (CID 25054020) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccncc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The InChIKey is AGAOGDLZRGHECZ-VQISVFHGSA-N. The full InChI is InChI=1S/C20H21F3N4O2S.ClH/c21-15-10-17(23)16(22)8-13(15)7-14(24)9-18(28)27-5-6-30-20(27)19(29)26-11-12-1-3-25-4-2-12;/h1-4,8,10,14,20H,5-7,9,11,24H2,(H,26,29);1H/t14-,20?;/m1./s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride has a molecular weight of 474.94 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 25054020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).