2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide

C20H12ClF3N2OS — CID 18208187

IUPAC2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H12ClF3N2OS/c21-16-8-6-14(7-9-16)19-26-17(12-28-19)18(27)25-10-2-4-13-3-1-5-15(11-13)20(22,23)24/h1,3,5-9,11-12H,10H2,(H,25,27)
InChIKeyLCEFWTQTFAZQMB-UHFFFAOYSA-N
MW420.84 g/mol
LogP5.26
Rot. Bonds3

About 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide

2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (PubChem CID 18208187) has the molecular formula C20H12ClF3N2OS and a molecular weight of 420.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
PubChem CID18208187
Molecular FormulaC20H12ClF3N2OS
Molecular Weight420.84 g/mol
Exact Mass420.03
IUPAC Name2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H12ClF3N2OS/c21-16-8-6-14(7-9-16)19-26-17(12-28-19)18(27)25-10-2-4-13-3-1-5-15(11-13)20(22,23)24/h1,3,5-9,11-12H,10H2,(H,25,27)
InChIKeyLCEFWTQTFAZQMB-UHFFFAOYSA-N
XLogP5.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.84
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 39058915
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871936
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 46065939
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 7518338
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 139948557
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90549659
N-(2-aminoethyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 39162463
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4680949

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide (CID 18208187) is 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LCEFWTQTFAZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2OS/c21-16-8-6-14(7-9-16)19-26-17(12-28-19)18(27)25-10-2-4-13-3-1-5-15(11-13)20(22,23)24/h1,3,5-9,11-12H,10H2,(H,25,27).
What are the key properties of 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide?
2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide has a molecular weight of 420.84 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 18208187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).