[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

C27H32F3N2O3+ — CID 58549447

IUPAC[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-34-23-9-5-8-21-24(23)35-13-11-26(21)17-31-16-22(26)25(33)32-12-10-19(18-6-3-2-4-7-18)14-20(32)15-27(28,29)30/h2-9,19-20,22,31H,10-17H2,1H3/p+1/t19-,20+,22+,26+/m1/s1
InChIKeyFWUBRJKWQUTRQF-URNZLVBDSA-O
MW489.56 g/mol
LogP3.64
Rot. Bonds4

About [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (PubChem CID 58549447) has the molecular formula C27H32F3N2O3+ and a molecular weight of 489.56 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
PubChem CID58549447
Molecular FormulaC27H32F3N2O3+
Molecular Weight489.56 g/mol
Exact Mass489.24
IUPAC Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-34-23-9-5-8-21-24(23)35-13-11-26(21)17-31-16-22(26)25(33)32-12-10-19(18-6-3-2-4-7-18)14-20(32)15-27(28,29)30/h2-9,19-20,22,31H,10-17H2,1H3/p+1/t19-,20+,22+,26+/m1/s1
InChIKeyFWUBRJKWQUTRQF-URNZLVBDSA-O
XLogP3.64
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(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-Cyclohexyl-4-[2-methoxy-5-(5-oxo-pyrrolidin-3-yl)-phenoxy]-N-methyl-butyramide
CID 14537157
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 49074437
2-(3,4-diethoxyphenyl)-1-(4-tetrahydro-1H-pyrrol-3-ylpiperidino)-1-ethanone
CID 91910146
N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-8-methoxy-3-chromanecarboxamide
CID 72890202
(4S)-4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 11573521
(4R)-4-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]pyrrolidin-2-one
CID 11674378
1-[3-(3,4-Difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970103
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
4-[3-(2-Cyclohexylethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 23614633
4-[4-(Difluoromethoxy)-3-(2-phenylethoxy)phenyl]pyrrolidin-2-one
CID 23614634
4-(3-(Benzyloxy)-4-(difluoromethoxy)phenyl)pyrrolidin-2-one
CID 23614674

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (CID 58549447) is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.
What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The InChIKey is FWUBRJKWQUTRQF-URNZLVBDSA-O. The full InChI is InChI=1S/C27H31F3N2O3/c1-34-23-9-5-8-21-24(23)35-13-11-26(21)17-31-16-22(26)25(33)32-12-10-19(18-6-3-2-4-7-18)14-20(32)15-27(28,29)30/h2-9,19-20,22,31H,10-17H2,1H3/p+1/t19-,20+,22+,26+/m1/s1.
What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone has a molecular weight of 489.56 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58549447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).