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

C19H15F5N4O3S — CID 155755073

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F5N4O3S/c20-18(21)6-12(7-25)28(10-18)16(29)8-26-17(30)14-9-32-15(27-14)5-11-1-3-13(4-2-11)31-19(22,23)24/h1-4,9,12H,5-6,8,10H2,(H,26,30)/t12-/m0/s1
InChIKeyWYBXEQQFDLJIFJ-LBPRGKRZSA-N
MW474.41 g/mol
LogP3.12
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155755073) has the molecular formula C19H15F5N4O3S and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID155755073
Molecular FormulaC19H15F5N4O3S
Molecular Weight474.41 g/mol
Exact Mass474.08
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F5N4O3S/c20-18(21)6-12(7-25)28(10-18)16(29)8-26-17(30)14-9-32-15(27-14)5-11-1-3-13(4-2-11)31-19(22,23)24/h1-4,9,12H,5-6,8,10H2,(H,26,30)/t12-/m0/s1
InChIKeyWYBXEQQFDLJIFJ-LBPRGKRZSA-N
XLogP3.12
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754761
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755003
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 155755083
N,2-bis[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472618
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1472640
[2-(4-Methoxybenzyl)-1,3-thiazol-4-yl](piperidino)methanone
CID 1472641
2-benzyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3428654
N-cyclohexyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 17522609
tert-butyl N-[(1S)-1-[4-[[(1S)-1-[4-[1-(4-methoxyphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamoyl]-1,3-thiazol-2-yl]-2-methylpropyl]carbamate
CID 90656751
N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 8927299
N-[2-(dimethylamino)ethyl]-N-ethyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 45489282
2-(2-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 46066843

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 155755073) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-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-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WYBXEQQFDLJIFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F5N4O3S/c20-18(21)6-12(7-25)28(10-18)16(29)8-26-17(30)14-9-32-15(27-14)5-11-1-3-13(4-2-11)31-19(22,23)24/h1-4,9,12H,5-6,8,10H2,(H,26,30)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155755073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).