benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol

C87H91F18N15O12 — CID 159875238

About benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol (PubChem CID 159875238) has the molecular formula C87H91F18N15O12 and a molecular weight of 1880.74 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol
• PubChem CID: 159875238
• Molecular Formula: C87H91F18N15O12
• Molecular Weight: 1880.74 g/mol
• Exact Mass: 1879.67
• IUPAC Name: benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol
• SMILES: CNC(=O)C1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.CNC(=O)[C@@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CNC(=O)[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CO
• InChI: InChI=1S/C34H33F6N5O5.2C26H27F6N5O3.CH4O/c1-22(24-15-26(33(35,36)37)17-27(16-24)34(38,39)40)50-20-32(25-11-7-4-8-12-25)14-13-31(28(46)41-2,45-21-42-43-29(45)47)19-44(32)30(48)49-18-23-9-5-3-6-10-23;2*1-16(17-10-19(25(27,28)29)12-20(11-17)26(30,31)32)40-14-23(18-6-4-3-5-7-18)8-9-24(13-34-23,21(38)33-2)37-15-35-36-22(37)39;1-2/h3-12,15-17,21-22H,13-14,18-20H2,1-2H3,(H,41,46)(H,43,47);2*3-7,10-12,15-16,34H,8-9,13-14H2,1-2H3,(H,33,38)(H,36,39);2H,1H3/t22-,31?,32-;16-,23-,24+;16-,23-,24-;/m111./s1
• InChIKey: NSUYAYIPRFFNFE-GUGGMBLZSA-N
• XLogP: 13.98
• TPSA: 340.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.74
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol?

The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol (CID 159875238) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol.

What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol?

The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol is CNC(=O)C1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.CNC(=O)[C@@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CNC(=O)[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.CO.

What is the InChIKey of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol?

The InChIKey is NSUYAYIPRFFNFE-GUGGMBLZSA-N. The full InChI is InChI=1S/C34H33F6N5O5.2C26H27F6N5O3.CH4O/c1-22(24-15-26(33(35,36)37)17-27(16-24)34(38,39)40)50-20-32(25-11-7-4-8-12-25)14-13-31(28(46)41-2,45-21-42-43-29(45)47)19-44(32)30(48)49-18-23-9-5-3-6-10-23;2*1-16(17-10-19(25(27,28)29)12-20(11-17)26(30,31)32)40-14-23(18-6-4-3-5-7-18)8-9-24(13-34-23,21(38)33-2)37-15-35-36-22(37)39;1-2/h3-12,15-17,21-22H,13-14,18-20H2,1-2H3,(H,41,46)(H,43,47);2*3-7,10-12,15-16,34H,8-9,13-14H2,1-2H3,(H,33,38)(H,36,39);2H,1H3/t22-,31?,32-;16-,23-,24+;16-,23-,24-;/m111./s1.

What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol?

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol has a molecular weight of 1880.74 g/mol, XLogP of 13.98, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(methylcarbamoyl)-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate;(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxamide;methanol is sourced from PubChem (CID 159875238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).