2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide

C18H12ClF5N4O2S — CID 155754599

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C18H12ClF5N4O2S/c19-9-1-2-11(12(3-9)18(22,23)24)16-27-13(7-31-16)15(30)26-6-14(29)28-8-17(20,21)4-10(28)5-25/h1-3,7,10H,4,6,8H2,(H,26,30)/t10-/m0/s1
InChIKeyOXVITDRTBPKXQR-JTQLQIEISA-N
MW478.83 g/mol
LogP3.97
Rot. Bonds4

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide

2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754599) has the molecular formula C18H12ClF5N4O2S and a molecular weight of 478.83 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754599
Molecular FormulaC18H12ClF5N4O2S
Molecular Weight478.83 g/mol
Exact Mass478.03
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C18H12ClF5N4O2S/c19-9-1-2-11(12(3-9)18(22,23)24)16-27-13(7-31-16)15(30)26-6-14(29)28-8-17(20,21)4-10(28)5-25/h1-3,7,10H,4,6,8H2,(H,26,30)/t10-/m0/s1
InChIKeyOXVITDRTBPKXQR-JTQLQIEISA-N
XLogP3.97
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755080
CID 155755133
CID 155755133
2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754551
CID 155754593
CID 155754593
CID 155754687
CID 155754687
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 155754719
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 155754721
2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754722
(S)-N-[2-(2-Cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-2-(3,4-dichlorobenzyl)thiazole-4-carboxamide
CID 155754825
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 155754874
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754891
CID 155754909
CID 155754909

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 155754599) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OXVITDRTBPKXQR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H12ClF5N4O2S/c19-9-1-2-11(12(3-9)18(22,23)24)16-27-13(7-31-16)15(30)26-6-14(29)28-8-17(20,21)4-10(28)5-25/h1-3,7,10H,4,6,8H2,(H,26,30)/t10-/m0/s1.
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 478.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).