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

C31H38F3N2O3+ — CID 58549118

IUPAC[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-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)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H37F3N2O3/c1-38-27-8-4-6-23-28(27)39-16-14-30(23)19-35-18-24(30)29(37)36-15-11-21(22-5-2-3-7-25(22)32)17-26(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,24,26,35H,9-19H2,1H3/p+1/t21-,24+,26+,30+/m1/s1
InChIKeyLVDKNCRRYZUIEE-DYIQGJBUSA-O
MW543.65 g/mol
LogP4.65
Rot. Bonds4

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

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549118) has the molecular formula C31H38F3N2O3+ and a molecular weight of 543.65 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549118
Molecular FormulaC31H38F3N2O3+
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-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)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H37F3N2O3/c1-38-27-8-4-6-23-28(27)39-16-14-30(23)19-35-18-24(30)29(37)36-15-11-21(22-5-2-3-7-25(22)32)17-26(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,24,26,35H,9-19H2,1H3/p+1/t21-,24+,26+,30+/m1/s1
InChIKeyLVDKNCRRYZUIEE-DYIQGJBUSA-O
XLogP4.65
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-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

Chroman-3-carboxylic acid-trans-N-{4-[2-(4-benzo[1,3]dioxol-4-yl-piperidin-1-yl)-ethyl]-cyclohexyl}-amide
CID 60197568
[(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
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892582

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549118) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-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)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1.
What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is LVDKNCRRYZUIEE-DYIQGJBUSA-O. The full InChI is InChI=1S/C31H37F3N2O3/c1-38-27-8-4-6-23-28(27)39-16-14-30(23)19-35-18-24(30)29(37)36-15-11-21(22-5-2-3-7-25(22)32)17-26(36)20-9-12-31(33,34)13-10-20/h2-8,20-21,24,26,35H,9-19H2,1H3/p+1/t21-,24+,26+,30+/m1/s1.
What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 543.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).