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

C19H21ClF3N3O3S — CID 25057647

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3S.ClH/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11;/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27);1H/t13-,19?;/m1./s1
InChIKeyDEZXMKKMSODBPR-LXGHZNGXSA-N
MW463.91 g/mol
LogP2.60
Rot. Bonds7

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

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (PubChem CID 25057647) has the molecular formula C19H21ClF3N3O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
PubChem CID25057647
Molecular FormulaC19H21ClF3N3O3S
Molecular Weight463.91 g/mol
Exact Mass463.09
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3S.ClH/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11;/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27);1H/t13-,19?;/m1./s1
InChIKeyDEZXMKKMSODBPR-LXGHZNGXSA-N
XLogP2.60
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 52.60
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-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride (CID 25057647) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
The InChIKey is DEZXMKKMSODBPR-LXGHZNGXSA-N. The full InChI is InChI=1S/C19H20F3N3O3S.ClH/c20-14-8-16(22)15(21)6-12(14)5-13(23)7-17(26)25-2-4-29-19(25)18(27)24-9-11-1-3-28-10-11;/h1,3,6,8,10,13,19H,2,4-5,7,9,23H2,(H,24,27);1H/t13-,19?;/m1./s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of 2.60, 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-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 25057647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).