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

C32H38F5N3O2 — CID 46892965

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

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892965) has the molecular formula C32H38F5N3O2 and a molecular weight of 591.67 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 46892965
• Molecular Formula: C32H38F5N3O2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• IUPAC Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
• SMILES: O=C([C@@H]1CNC[C@]12CNCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1
• InChI: InChI=1S/C32H38F5N3O2/c33-31(34)12-9-22(10-13-31)27-15-23(21-5-2-1-3-6-21)11-14-40(27)29(41)26-17-39-19-30(26)18-38-16-24-25(30)7-4-8-28(24)42-20-32(35,36)37/h1-8,22-23,26-27,38-39H,9-20H2/t23-,26+,27+,30+/m1/s1
• InChIKey: NUXZYMHOKNCWNN-RLKDAVGGSA-N
• XLogP: 5.79
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892965) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

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

The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is O=C([C@@H]1CNC[C@]12CNCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1.

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

The InChIKey is NUXZYMHOKNCWNN-RLKDAVGGSA-N. The full InChI is InChI=1S/C32H38F5N3O2/c33-31(34)12-9-22(10-13-31)27-15-23(21-5-2-1-3-6-21)11-14-40(27)29(41)26-17-39-19-30(26)18-38-16-24-25(30)7-4-8-28(24)42-20-32(35,36)37/h1-8,22-23,26-27,38-39H,9-20H2/t23-,26+,27+,30+/m1/s1.

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

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 591.67 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).