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

C18H14ClF3N4O3S — CID 155754953

IUPAC2-[(4-chloro-3-fluorophenoxy)methyl]-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(COc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H14ClF3N4O3S/c19-12-2-1-11(3-13(12)20)29-7-15-25-14(8-30-15)17(28)24-6-16(27)26-9-18(21,22)4-10(26)5-23/h1-3,8,10H,4,6-7,9H2,(H,24,28)/t10-/m0/s1
InChIKeyPXBPCYLEJYTXQE-JTQLQIEISA-N
MW458.85 g/mol
LogP3.00
Rot. Bonds6

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

2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754953) has the molecular formula C18H14ClF3N4O3S and a molecular weight of 458.85 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754953
Molecular FormulaC18H14ClF3N4O3S
Molecular Weight458.85 g/mol
Exact Mass458.04
IUPAC Name2-[(4-chloro-3-fluorophenoxy)methyl]-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(COc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H14ClF3N4O3S/c19-12-2-1-11(3-13(12)20)29-7-15-25-14(8-30-15)17(28)24-6-16(27)26-9-18(21,22)4-10(26)5-23/h1-3,8,10H,4,6-7,9H2,(H,24,28)/t10-/m0/s1
InChIKeyPXBPCYLEJYTXQE-JTQLQIEISA-N
XLogP3.00
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chloro-3-fluorophenoxy)methyl]-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-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155755120
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
CID 155754738
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755017
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyclopropylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755021
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754621
2-[[4-[(4-chlorophenyl)sulfonylamino]phenyl]sulfanylmethyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754682
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155754542
2-(1-benzofuran-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754757
2-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155755119
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
CID 155754557
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
CID 138683897

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 155754953) is 2-[(4-chloro-3-fluorophenoxy)methyl]-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-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenoxy)methyl]-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(COc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PXBPCYLEJYTXQE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N4O3S/c19-12-2-1-11(3-13(12)20)29-7-15-25-14(8-30-15)17(28)24-6-16(27)26-9-18(21,22)4-10(26)5-23/h1-3,8,10H,4,6-7,9H2,(H,24,28)/t10-/m0/s1.
What are the key properties of 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).