1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one

C29H31F6N3O2 — CID 87795609

About 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one

1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one (PubChem CID 87795609) has the molecular formula C29H31F6N3O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one
• PubChem CID: 87795609
• Molecular Formula: C29H31F6N3O2
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.23
• IUPAC Name: 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one
• SMILES: CCc1ncc(CCC(=O)N2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)[nH]1
• InChI: InChI=1S/C29H31F6N3O2/c1-3-26-36-16-23(37-26)9-10-27(39)38-12-11-25(24(17-38)19-7-5-4-6-8-19)40-18(2)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h4-8,13-16,18,24-25H,3,9-12,17H2,1-2H3,(H,36,37)/t18-,24?,25+/m1/s1
• InChIKey: NFIGVUPKCJGMOI-HPTJLLMFSA-N
• XLogP: 7.10
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one?

The IUPAC name of 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one (CID 87795609) is 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one?

The canonical SMILES for 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one is CCc1ncc(CCC(=O)N2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)[nH]1.

What is the InChIKey of 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one?

The InChIKey is NFIGVUPKCJGMOI-HPTJLLMFSA-N. The full InChI is InChI=1S/C29H31F6N3O2/c1-3-26-36-16-23(37-26)9-10-27(39)38-12-11-25(24(17-38)19-7-5-4-6-8-19)40-18(2)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h4-8,13-16,18,24-25H,3,9-12,17H2,1-2H3,(H,36,37)/t18-,24?,25+/m1/s1.

What are the key properties of 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one?

1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one has a molecular weight of 567.57 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-3-(2-ethyl-1H-imidazol-5-yl)propan-1-one is sourced from PubChem (CID 87795609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).