N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide

C31H33F2N3O4S — CID 156774147

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide (PubChem CID 156774147) has the molecular formula C31H33F2N3O4S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
• PubChem CID: 156774147
• Molecular Formula: C31H33F2N3O4S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@H](c4ccccc4)CC[C@H]3COC(F)F)cc2)cc1
• InChI: InChI=1S/C31H33F2N3O4S/c1-2-41(38,39)28-16-11-23(12-17-28)29(18-19-34)35-30(37)24-8-13-26(14-9-24)36-20-25(22-6-4-3-5-7-22)10-15-27(36)21-40-31(32)33/h3-9,11-14,16-17,25,27,29,31H,2,10,15,18,20-21H2,1H3,(H,35,37)/t25-,27+,29+/m1/s1
• InChIKey: CFZYAGFJVWDHJL-WBJKNQCFSA-N
• XLogP: 5.86
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide?

The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide (CID 156774147) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide.

What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide?

The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3C[C@H](c4ccccc4)CC[C@H]3COC(F)F)cc2)cc1.

What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide?

The InChIKey is CFZYAGFJVWDHJL-WBJKNQCFSA-N. The full InChI is InChI=1S/C31H33F2N3O4S/c1-2-41(38,39)28-16-11-23(12-17-28)29(18-19-34)35-30(37)24-8-13-26(14-9-24)36-20-25(22-6-4-3-5-7-22)10-15-27(36)21-40-31(32)33/h3-9,11-14,16-17,25,27,29,31H,2,10,15,18,20-21H2,1H3,(H,35,37)/t25-,27+,29+/m1/s1.

What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide?

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide has a molecular weight of 581.69 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide is sourced from PubChem (CID 156774147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).