4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C31H33F5N2O6S — CID 156694557

About 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 156694557) has the molecular formula C31H33F5N2O6S and a molecular weight of 656.67 g/mol. Its IUPAC name is 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• PubChem CID: 156694557
• Molecular Formula: C31H33F5N2O6S
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.20
• IUPAC Name: 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C(COC(F)F)CCC(c4ccc(C(F)(F)F)cc4)C3O)cc2)cc1
• InChI: InChI=1S/C31H33F5N2O6S/c1-2-45(42,43)25-14-7-20(8-15-25)27(17-39)37-28(40)21-5-11-23(12-6-21)38-24(18-44-30(32)33)13-16-26(29(38)41)19-3-9-22(10-4-19)31(34,35)36/h3-12,14-15,24,26-27,29-30,39,41H,2,13,16-18H2,1H3,(H,37,40)/t24?,26?,27-,29?/m0/s1
• InChIKey: NPUIFOLNELLIRY-CDYKVITISA-N
• XLogP: 5.27
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 156694557) is 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C(COC(F)F)CCC(c4ccc(C(F)(F)F)cc4)C3O)cc2)cc1.

What is the InChIKey of 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The InChIKey is NPUIFOLNELLIRY-CDYKVITISA-N. The full InChI is InChI=1S/C31H33F5N2O6S/c1-2-45(42,43)25-14-7-20(8-15-25)27(17-39)37-28(40)21-5-11-23(12-6-21)38-24(18-44-30(32)33)13-16-26(29(38)41)19-3-9-22(10-4-19)31(34,35)36/h3-12,14-15,24,26-27,29-30,39,41H,2,13,16-18H2,1H3,(H,37,40)/t24?,26?,27-,29?/m0/s1.

What are the key properties of 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 656.67 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 156694557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).