[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone

C33H41F2N2O2+ — CID 58549380

IUPAC[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCCc1c2ccc2c1OCC2)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1
InChIInChI=1S/C33H40F2N2O2/c34-33(35)15-4-8-25(19-33)29-18-24(22-6-2-1-3-7-22)12-16-37(29)31(38)28-20-36-21-32(28)14-5-9-26-27(32)11-10-23-13-17-39-30(23)26/h1-3,6-7,10-11,24-25,28-29,36H,4-5,8-9,12-21H2/p+1/t24-,25?,28+,29+,32+/m1/s1
InChIKeyPJDXOOLMTHQFCD-MYPPNGETSA-O
MW535.70 g/mol
LogP4.99
Rot. Bonds3

About [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone

[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549380) has the molecular formula C33H41F2N2O2+ and a molecular weight of 535.70 g/mol. Its IUPAC name is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549380
Molecular FormulaC33H41F2N2O2+
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCCc1c2ccc2c1OCC2)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1
InChIInChI=1S/C33H40F2N2O2/c34-33(35)15-4-8-25(19-33)29-18-24(22-6-2-1-3-7-22)12-16-37(29)31(38)28-20-36-21-32(28)14-5-9-26-27(32)11-10-23-13-17-39-30(23)26/h1-3,6-7,10-11,24-25,28-29,36H,4-5,8-9,12-21H2/p+1/t24-,25?,28+,29+,32+/m1/s1
InChIKeyPJDXOOLMTHQFCD-MYPPNGETSA-O
XLogP4.99
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone with MolForge

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Related Compounds

(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160876161
[(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
[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclobutyl-4-phenylpiperidin-1-yl)methanone
CID 58549001
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160606080
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549623
[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549218
[(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-[1-[(5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-carbonyl]-4-phenylpiperidin-2-yl]cyclohexan-1-one dichloride
CID 159401104
(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
CID 58549105
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549156

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549380) is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone is O=C([C@@H]1C[NH2+]C[C@]12CCCc1c2ccc2c1OCC2)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.
What is the InChIKey of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is PJDXOOLMTHQFCD-MYPPNGETSA-O. The full InChI is InChI=1S/C33H40F2N2O2/c34-33(35)15-4-8-25(19-33)29-18-24(22-6-2-1-3-7-22)12-16-37(29)31(38)28-20-36-21-32(28)14-5-9-26-27(32)11-10-23-13-17-39-30(23)26/h1-3,6-7,10-11,24-25,28-29,36H,4-5,8-9,12-21H2/p+1/t24-,25?,28+,29+,32+/m1/s1.
What are the key properties of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 535.70 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58549380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).