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

C18H13F5N4O2S — CID 155754721

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F5N4O2S/c19-17(20)5-12(6-24)27(9-17)14(28)7-25-15(29)13-8-30-16(26-13)10-1-3-11(4-2-10)18(21,22)23/h1-4,8,12H,5,7,9H2,(H,25,29)/t12-/m0/s1
InChIKeyDSQKCKUPGCXGHL-LBPRGKRZSA-N
MW444.39 g/mol
LogP3.32
Rot. Bonds4

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754721) has the molecular formula C18H13F5N4O2S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID155754721
Molecular FormulaC18H13F5N4O2S
Molecular Weight444.39 g/mol
Exact Mass444.07
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F5N4O2S/c19-17(20)5-12(6-24)27(9-17)14(28)7-25-15(29)13-8-30-16(26-13)10-1-3-11(4-2-10)18(21,22)23/h1-4,8,12H,5,7,9H2,(H,25,29)/t12-/m0/s1
InChIKeyDSQKCKUPGCXGHL-LBPRGKRZSA-N
XLogP3.32
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(4-methylthiazol-2-yl)phenyl)ethylamino)pentanamide
CID 46231380
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754525
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
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
CID 155754620
CID 155754620
CID 155754644
CID 155754644
CID 155754687
CID 155754687
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155754698
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 155754719

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 155754721) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DSQKCKUPGCXGHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13F5N4O2S/c19-17(20)5-12(6-24)27(9-17)14(28)7-25-15(29)13-8-30-16(26-13)10-1-3-11(4-2-10)18(21,22)23/h1-4,8,12H,5,7,9H2,(H,25,29)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).