tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate

C28H32F6N2O4 — CID 91340415

About tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 91340415) has the molecular formula C28H32F6N2O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 91340415
• Molecular Formula: C28H32F6N2O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.23
• IUPAC Name: tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate
• SMILES: C[C@@H](O[C@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F6N2O4/c1-17(19-12-20(27(29,30)31)14-21(13-19)28(32,33)34)39-23-10-11-36(16-22(23)18-8-6-5-7-9-18)24(37)15-35-25(38)40-26(2,3)4/h5-9,12-14,17,22-23H,10-11,15-16H2,1-4H3,(H,35,38)/t17-,22?,23+/m1/s1
• InChIKey: KAHHWFGDYVKLDX-HWOJSTDLSA-N
• XLogP: 6.71
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate (CID 91340415) is tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate is C[C@@H](O[C@H]1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is KAHHWFGDYVKLDX-HWOJSTDLSA-N. The full InChI is InChI=1S/C28H32F6N2O4/c1-17(19-12-20(27(29,30)31)14-21(13-19)28(32,33)34)39-23-10-11-36(16-22(23)18-8-6-5-7-9-18)24(37)15-35-25(38)40-26(2,3)4/h5-9,12-14,17,22-23H,10-11,15-16H2,1-4H3,(H,35,38)/t17-,22?,23+/m1/s1.

What are the key properties of tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 574.56 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 91340415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).