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

C32H40F3N2O3+ — CID 58549418

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCOc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-28-13-7-12-25-29(28)39-17-15-31(25)20-36-19-26(31)30(38)37-16-14-24(22-8-3-1-4-9-22)18-27(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,26-27,36H,2,5-6,10-11,14-21H2/p+1/t24-,26+,27+,31+/m1/s1
InChIKeyXFPAHQSQFZCPIE-IUZLCTNASA-O
MW557.68 g/mol
LogP5.20
Rot. Bonds5

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

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549418) has the molecular formula C32H40F3N2O3+ and a molecular weight of 557.68 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549418
Molecular FormulaC32H40F3N2O3+
Molecular Weight557.68 g/mol
Exact Mass557.30
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCOc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-28-13-7-12-25-29(28)39-17-15-31(25)20-36-19-26(31)30(38)37-16-14-24(22-8-3-1-4-9-22)18-27(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,26-27,36H,2,5-6,10-11,14-21H2/p+1/t24-,26+,27+,31+/m1/s1
InChIKeyXFPAHQSQFZCPIE-IUZLCTNASA-O
XLogP5.20
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chroman-3-carboxylic acid-trans-N-{4-[2-(4-benzo[1,3]dioxol-4-yl-piperidin-1-yl)-ethyl]-cyclohexyl}-amide
CID 60197568
N-[1-[[3-(2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]-2-phenyl-4-pyrrolidin-1-ylbutanamide
CID 60016664
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893336
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 49074437
N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-8-methoxy-3-chromanecarboxamide
CID 72890202
2-[3,5-Bis(trifluoromethyl)phenyl]-1-[3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970129
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 46891929
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-5-fluoro-8-propan-2-yloxyspiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892061
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
[(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
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892197
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892323

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549418) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is O=C([C@@H]1C[NH2+]C[C@]12CCOc1c(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,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is XFPAHQSQFZCPIE-IUZLCTNASA-O. The full InChI is InChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-28-13-7-12-25-29(28)39-17-15-31(25)20-36-19-26(31)30(38)37-16-14-24(22-8-3-1-4-9-22)18-27(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,26-27,36H,2,5-6,10-11,14-21H2/p+1/t24-,26+,27+,31+/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 557.68 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 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]-[(3'S,4R)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).