[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

C32H39F4N3O2 — CID 46892193

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CNCc1c(OCC(F)(F)F)ccc(F)c12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H39F4N3O2/c33-26-11-12-28(41-20-32(34,35)36)24-16-37-18-31(29(24)26)19-38-17-25(31)30(40)39-14-13-23(21-7-3-1-4-8-21)15-27(39)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,22-23,25,27,37-38H,2,5-6,9-10,13-20H2/t23-,25+,27+,31-/m1/s1
InChIKeySDZLUHMHXGLCKD-VWFCSTCUSA-N
MW573.68 g/mol
LogP5.68
Rot. Bonds5

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892193) has the molecular formula C32H39F4N3O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892193
Molecular FormulaC32H39F4N3O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CNCc1c(OCC(F)(F)F)ccc(F)c12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H39F4N3O2/c33-26-11-12-28(41-20-32(34,35)36)24-16-37-18-31(29(24)26)19-38-17-25(31)30(40)39-14-13-23(21-7-3-1-4-8-21)15-27(39)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,22-23,25,27,37-38H,2,5-6,9-10,13-20H2/t23-,25+,27+,31-/m1/s1
InChIKeySDZLUHMHXGLCKD-VWFCSTCUSA-N
XLogP5.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892193) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-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-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-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)ccc(F)c12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is SDZLUHMHXGLCKD-VWFCSTCUSA-N. The full InChI is InChI=1S/C32H39F4N3O2/c33-26-11-12-28(41-20-32(34,35)36)24-16-37-18-31(29(24)26)19-38-17-25(31)30(40)39-14-13-23(21-7-3-1-4-8-21)15-27(39)22-9-5-2-6-10-22/h1,3-4,7-8,11-12,22-23,25,27,37-38H,2,5-6,9-10,13-20H2/t23-,25+,27+,31-/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 573.68 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).