[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

C31H38F3N3O — CID 58549677

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58549677) has the molecular formula C31H38F3N3O and a molecular weight of 525.66 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 58549677
• Molecular Formula: C31H38F3N3O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
• SMILES: O=C(C1CNC[C@]12CNCc1c(C(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H38F3N3O/c32-31(33,34)26-13-7-12-25-24(26)17-35-19-30(25)20-36-18-27(30)29(38)37-15-14-23(21-8-3-1-4-9-21)16-28(37)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,22-23,27-28,35-36H,2,5-6,10-11,14-20H2/t23-,27?,28+,30+/m1/s1
• InChIKey: PPPRJAXMWUOYCM-ZCYSSXRFSA-N
• XLogP: 5.62
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (CID 58549677) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is O=C(C1CNC[C@]12CNCc1c(C(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?

The InChIKey is PPPRJAXMWUOYCM-ZCYSSXRFSA-N. The full InChI is InChI=1S/C31H38F3N3O/c32-31(33,34)26-13-7-12-25-24(26)17-35-19-30(25)20-36-18-27(30)29(38)37-15-14-23(21-8-3-1-4-9-21)16-28(37)22-10-5-2-6-11-22/h1,3-4,7-9,12-13,22-23,27-28,35-36H,2,5-6,10-11,14-20H2/t23-,27?,28+,30+/m1/s1.

What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 525.66 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58549677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).