(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

C32H33F3N2O — CID 93122314

About (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 93122314) has the molecular formula C32H33F3N2O and a molecular weight of 518.62 g/mol. Its IUPAC name is (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 93122314
• Molecular Formula: C32H33F3N2O
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.25
• IUPAC Name: (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: CCc1cccc2c([C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)c3cccc(C(F)(F)F)c3)c[nH]c12
• InChI: InChI=1S/C32H33F3N2O/c1-2-24-10-7-13-27-29(21-36-31(24)27)28(25-11-6-12-26(19-25)32(33,34)35)20-30(38)37-16-14-23(15-17-37)18-22-8-4-3-5-9-22/h3-13,19,21,23,28,36H,2,14-18,20H2,1H3/t28-/m1/s1
• InChIKey: RCASWVFYBFTCBU-MUUNZHRXSA-N
• XLogP: 7.75
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 93122314) is (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is CCc1cccc2c([C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)c3cccc(C(F)(F)F)c3)c[nH]c12.

What is the InChIKey of (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is RCASWVFYBFTCBU-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33F3N2O/c1-2-24-10-7-13-27-29(21-36-31(24)27)28(25-11-6-12-26(19-25)32(33,34)35)20-30(38)37-16-14-23(15-17-37)18-22-8-4-3-5-9-22/h3-13,19,21,23,28,36H,2,14-18,20H2,1H3/t28-/m1/s1.

What are the key properties of (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

(3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 518.62 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-benzylpiperidin-1-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 93122314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).