benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate

C67H64F12N8O9 — CID 159497661

About benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate

benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate (PubChem CID 159497661) has the molecular formula C67H64F12N8O9 and a molecular weight of 1353.27 g/mol. Its IUPAC name is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate
• PubChem CID: 159497661
• Molecular Formula: C67H64F12N8O9
• Molecular Weight: 1353.27 g/mol
• Exact Mass: 1352.46
• IUPAC Name: benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate
• SMILES: COC(=O)[C@@]1(n2cnnc2)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](CO)(n2cnnc2)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H32F6N4O5.C33H32F6N4O4/c1-23(25-15-27(33(35,36)37)17-28(16-25)34(38,39)40)49-20-32(26-11-7-4-8-12-26)14-13-31(29(45)47-2,43-21-41-42-22-43)19-44(32)30(46)48-18-24-9-5-3-6-10-24;1-23(25-14-27(32(34,35)36)16-28(15-25)33(37,38)39)47-20-31(26-10-6-3-7-11-26)13-12-30(19-44,42-21-40-41-22-42)18-43(31)29(45)46-17-24-8-4-2-5-9-24/h3-12,15-17,21-23H,13-14,18-20H2,1-2H3;2-11,14-16,21-23,44H,12-13,17-20H2,1H3/t23-,31-,32-;23-,30-,31-/m11/s1
• InChIKey: LYZJUVHTMUKTQW-INKOGTTNSA-N
• XLogP: 14.40
• TPSA: 185.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.27
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate?

The IUPAC name of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate (CID 159497661) is benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate.

What is the SMILES notation for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate?

The canonical SMILES for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate is COC(=O)[C@@]1(n2cnnc2)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](CO)(n2cnnc2)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate?

The InChIKey is LYZJUVHTMUKTQW-INKOGTTNSA-N. The full InChI is InChI=1S/C34H32F6N4O5.C33H32F6N4O4/c1-23(25-15-27(33(35,36)37)17-28(16-25)34(38,39)40)49-20-32(26-11-7-4-8-12-26)14-13-31(29(45)47-2,43-21-41-42-22-43)19-44(32)30(46)48-18-24-9-5-3-6-10-24;1-23(25-14-27(32(34,35)36)16-28(15-25)33(37,38)39)47-20-31(26-10-6-3-7-11-26)13-12-30(19-44,42-21-40-41-22-42)18-43(31)29(45)46-17-24-8-4-2-5-9-24/h3-12,15-17,21-23H,13-14,18-20H2,1-2H3;2-11,14-16,21-23,44H,12-13,17-20H2,1H3/t23-,31-,32-;23-,30-,31-/m11/s1.

What are the key properties of benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate?

benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate has a molecular weight of 1353.27 g/mol, XLogP of 14.40, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenyl-5-(1,2,4-triazol-4-yl)piperidine-1-carboxylate;1-O-benzyl 3-O-methyl (3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 159497661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).