tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate

C33H40F6N2O4 — CID 90974558

About tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate

tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 90974558) has the molecular formula C33H40F6N2O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
• PubChem CID: 90974558
• Molecular Formula: C33H40F6N2O4
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.29
• IUPAC Name: tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
• SMILES: C[C@H](O[C@H]1CCN(C(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H40F6N2O4/c1-20(23-16-24(32(34,35)36)18-25(17-23)33(37,38)39)44-28-14-15-41(19-27(28)21-8-6-5-7-9-21)29(42)22-10-12-26(13-11-22)40-30(43)45-31(2,3)4/h5-9,16-18,20,22,26-28H,10-15,19H2,1-4H3,(H,40,43)/t20-,22?,26?,27?,28-/m0/s1
• InChIKey: ZXPPFWBXEXKIMN-SXDHEZBCSA-N
• XLogP: 8.27
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate (CID 90974558) is tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate is C[C@H](O[C@H]1CCN(C(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate?

The InChIKey is ZXPPFWBXEXKIMN-SXDHEZBCSA-N. The full InChI is InChI=1S/C33H40F6N2O4/c1-20(23-16-24(32(34,35)36)18-25(17-23)33(37,38)39)44-28-14-15-41(19-27(28)21-8-6-5-7-9-21)29(42)22-10-12-26(13-11-22)40-30(43)45-31(2,3)4/h5-9,16-18,20,22,26-28H,10-15,19H2,1-4H3,(H,40,43)/t20-,22?,26?,27?,28-/m0/s1.

What are the key properties of tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate?

tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 642.68 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 90974558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).