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

C16H21ClF3N3O2S — CID 25057399

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCN(C)C(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C16H20F3N3O2S.ClH/c1-21(2)15(24)16-22(3-4-25-16)14(23)7-10(20)5-9-6-12(18)13(19)8-11(9)17;/h6,8,10,16H,3-5,7,20H2,1-2H3;1H/t10-,16?;/m1./s1
InChIKeyUGWSVBCEPRSPNW-JQXFSTLXSA-N
MW411.88 g/mol
LogP1.78
Rot. Bonds5

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride (PubChem CID 25057399) has the molecular formula C16H21ClF3N3O2S and a molecular weight of 411.88 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride
PubChem CID25057399
Molecular FormulaC16H21ClF3N3O2S
Molecular Weight411.88 g/mol
Exact Mass411.10
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCN(C)C(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C16H20F3N3O2S.ClH/c1-21(2)15(24)16-22(3-4-25-16)14(23)7-10(20)5-9-6-12(18)13(19)8-11(9)17;/h6,8,10,16H,3-5,7,20H2,1-2H3;1H/t10-,16?;/m1./s1
InChIKeyUGWSVBCEPRSPNW-JQXFSTLXSA-N
XLogP1.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride (CID 25057399) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride is CN(C)C(=O)C1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
The InChIKey is UGWSVBCEPRSPNW-JQXFSTLXSA-N. The full InChI is InChI=1S/C16H20F3N3O2S.ClH/c1-21(2)15(24)16-22(3-4-25-16)14(23)7-10(20)5-9-6-12(18)13(19)8-11(9)17;/h6,8,10,16H,3-5,7,20H2,1-2H3;1H/t10-,16?;/m1./s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride has a molecular weight of 411.88 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 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,N-dimethyl-1,3-thiazolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 25057399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).