[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

C32H42F3N3O2+2 — CID 58549133

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12C[NH2+]Cc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H40F3N3O2/c33-32(34,35)21-40-29-13-7-12-26-25(29)17-36-19-31(26)20-37-18-27(31)30(39)38-15-14-24(22-8-3-1-4-9-22)16-28(38)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36-37H,2,5-6,10-11,14-21H2/p+2/t24-,27+,28+,31+/m1/s1
InChIKeyVJWSYXYJGMYECL-YBXPBZDNSA-P
MW557.70 g/mol
LogP3.49
Rot. Bonds5

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549133) has the molecular formula C32H42F3N3O2+2 and a molecular weight of 557.70 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549133
Molecular FormulaC32H42F3N3O2+2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12C[NH2+]Cc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H40F3N3O2/c33-32(34,35)21-40-29-13-7-12-26-25(29)17-36-19-31(26)20-37-18-27(31)30(39)38-15-14-24(22-8-3-1-4-9-22)16-28(38)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36-37H,2,5-6,10-11,14-21H2/p+2/t24-,27+,28+,31+/m1/s1
InChIKeyVJWSYXYJGMYECL-YBXPBZDNSA-P
XLogP3.49
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone with MolForge

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
CID 58549076
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-cyclopropyloxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone chloride
CID 162036856
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58548976
[(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride
CID 162024152
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549092
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58548965
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,8S)-2-methylspiro[1,5,6,7-tetrahydroimidazo[1,2-a]pyridin-4-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549483
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549133) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is O=C([C@@H]1C[NH2+]C[C@]12C[NH2+]Cc1c(OCC(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]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is VJWSYXYJGMYECL-YBXPBZDNSA-P. The full InChI is InChI=1S/C32H40F3N3O2/c33-32(34,35)21-40-29-13-7-12-26-25(29)17-36-19-31(26)20-37-18-27(31)30(39)38-15-14-24(22-8-3-1-4-9-22)16-28(38)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36-37H,2,5-6,10-11,14-21H2/p+2/t24-,27+,28+,31+/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 557.70 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).