1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C29H33F6N3O3 — CID 87915911

About 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 87915911) has the molecular formula C29H33F6N3O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 87915911
• Molecular Formula: C29H33F6N3O3
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.24
• IUPAC Name: 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
• InChI: InChI=1S/C29H33F6N3O3/c1-19(39)37-10-7-22(8-11-37)27(40)38-12-9-26(25(16-38)21-5-3-2-4-6-21)41-17-20-13-23(29(33,34)35)15-24(14-20)36-18-28(30,31)32/h2-6,13-15,22,25-26,36H,7-12,16-18H2,1H3/t25-,26-/m1/s1
• InChIKey: RQMRFSHYPVQAMV-CLJLJLNGSA-N
• XLogP: 5.84
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 87915911) is 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@@H](OCc3cc(NCC(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1.

What is the InChIKey of 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is RQMRFSHYPVQAMV-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H33F6N3O3/c1-19(39)37-10-7-22(8-11-37)27(40)38-12-9-26(25(16-38)21-5-3-2-4-6-21)41-17-20-13-23(29(33,34)35)15-24(14-20)36-18-28(30,31)32/h2-6,13-15,22,25-26,36H,7-12,16-18H2,1H3/t25-,26-/m1/s1.

What are the key properties of 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 585.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,4R)-3-phenyl-4-[[3-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 87915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).