benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate

C61H59F12N3O9 — CID 160842672

About benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate (PubChem CID 160842672) has the molecular formula C61H59F12N3O9 and a molecular weight of 1206.13 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate
• PubChem CID: 160842672
• Molecular Formula: C61H59F12N3O9
• Molecular Weight: 1206.13 g/mol
• Exact Mass: 1205.41
• IUPAC Name: benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CCC(O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CCC(OC(N)=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F6N2O5.C30H29F6NO4/c1-20(22-14-24(30(32,33)34)16-25(15-22)31(35,36)37)43-19-29(23-10-6-3-7-11-23)13-12-26(44-27(38)40)17-39(29)28(41)42-18-21-8-4-2-5-9-21;1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(23-10-6-3-7-11-23)13-12-26(38)17-37(28)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20,26H,12-13,17-19H2,1H3,(H2,38,40);2-11,14-16,20,26,38H,12-13,17-19H2,1H3/t20-,26?,29-;20-,26?,28-/m11/s1
• InChIKey: SIFTUWJAULEVEQ-IBDYPWMZSA-N
• XLogP: 15.08
• TPSA: 150.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.13
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate (CID 160842672) is benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC(O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CCC(OC(N)=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate?

The InChIKey is SIFTUWJAULEVEQ-IBDYPWMZSA-N. The full InChI is InChI=1S/C31H30F6N2O5.C30H29F6NO4/c1-20(22-14-24(30(32,33)34)16-25(15-22)31(35,36)37)43-19-29(23-10-6-3-7-11-23)13-12-26(44-27(38)40)17-39(29)28(41)42-18-21-8-4-2-5-9-21;1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(23-10-6-3-7-11-23)13-12-26(38)17-37(28)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20,26H,12-13,17-19H2,1H3,(H2,38,40);2-11,14-16,20,26,38H,12-13,17-19H2,1H3/t20-,26?,29-;20-,26?,28-/m11/s1.

What are the key properties of benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate?

benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate has a molecular weight of 1206.13 g/mol, XLogP of 15.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 160842672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).