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

C23H18F2N4O2S — CID 155754874

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H18F2N4O2S/c24-23(25)10-18(11-26)29(14-23)20(30)12-27-21(31)19-13-32-22(28-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,13,18H,10,12,14H2,(H,27,31)/t18-/m0/s1
InChIKeyIGMKDRQENSHJMO-SFHVURJKSA-N
MW452.49 g/mol
LogP3.97
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155754874) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID155754874
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H18F2N4O2S/c24-23(25)10-18(11-26)29(14-23)20(30)12-27-21(31)19-13-32-22(28-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,13,18H,10,12,14H2,(H,27,31)/t18-/m0/s1
InChIKeyIGMKDRQENSHJMO-SFHVURJKSA-N
XLogP3.97
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide (CID 155754874) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-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-phenylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IGMKDRQENSHJMO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-23(25)10-18(11-26)29(14-23)20(30)12-27-21(31)19-13-32-22(28-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,13,18H,10,12,14H2,(H,27,31)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 3.97, 5 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-phenylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).