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

C24H19ClF2N4O2S — CID 155754551

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

2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754551) has the molecular formula C24H19ClF2N4O2S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155754551
• Molecular Formula: C24H19ClF2N4O2S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.09
• IUPAC Name: 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-c3ccc(Cl)cc3)cc2)n1
• InChI: InChI=1S/C24H19ClF2N4O2S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)9-21-30-20(13-34-21)23(33)29-12-22(32)31-14-24(26,27)10-19(31)11-28/h1-8,13,19H,9-10,12,14H2,(H,29,33)/t19-/m0/s1
• InChIKey: PCRACKRCKRHQQW-IBGZPJMESA-N
• XLogP: 4.54
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 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) is 2-[[4-(4-chlorophenyl)phenyl]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-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]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(Cc2ccc(-c3ccc(Cl)cc3)cc2)n1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PCRACKRCKRHQQW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19ClF2N4O2S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)9-21-30-20(13-34-21)23(33)29-12-22(32)31-14-24(26,27)10-19(31)11-28/h1-8,13,19H,9-10,12,14H2,(H,29,33)/t19-/m0/s1.

What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?

2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).