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

C27H33F2N2O3+ — CID 58549321

IUPAC[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CC(F)F
InChIInChI=1S/C27H32F2N2O3/c1-33-23-9-5-8-21-25(23)34-13-11-27(21)17-30-16-22(27)26(32)31-12-10-19(14-20(31)15-24(28)29)18-6-3-2-4-7-18/h2-9,19-20,22,24,30H,10-17H2,1H3/p+1/t19?,20?,22-,27-/m0/s1
InChIKeyMWNOZGQXPLAQTM-BYTJDCDWSA-O
MW471.57 g/mol
LogP3.34
Rot. Bonds5

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

[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549321) has the molecular formula C27H33F2N2O3+ and a molecular weight of 471.57 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549321
Molecular FormulaC27H33F2N2O3+
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CC(F)F
InChIInChI=1S/C27H32F2N2O3/c1-33-23-9-5-8-21-25(23)34-13-11-27(21)17-30-16-22(27)26(32)31-12-10-19(14-20(31)15-24(28)29)18-6-3-2-4-7-18/h2-9,19-20,22,24,30H,10-17H2,1H3/p+1/t19?,20?,22-,27-/m0/s1
InChIKeyMWNOZGQXPLAQTM-BYTJDCDWSA-O
XLogP3.34
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-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 [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549321) is [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1CC(F)F.
What is the InChIKey of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is MWNOZGQXPLAQTM-BYTJDCDWSA-O. The full InChI is InChI=1S/C27H32F2N2O3/c1-33-23-9-5-8-21-25(23)34-13-11-27(21)17-30-16-22(27)26(32)31-12-10-19(14-20(31)15-24(28)29)18-6-3-2-4-7-18/h2-9,19-20,22,24,30H,10-17H2,1H3/p+1/t19?,20?,22-,27-/m0/s1.
What are the key properties of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 471.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).