[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride

C31H38ClF2N2O3- — CID 46893604

IUPAC[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.[Cl-]
InChIInChI=1S/C31H38F2N2O3.ClH/c1-37-28-11-5-10-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-14-12-22(21-7-3-2-4-8-21)15-27(35)23-9-6-13-31(32,33)16-23;/h2-5,7-8,10-11,22-23,26-27,34H,6,9,12-20H2,1H3;1H/p-1/t22-,23?,26+,27+,30-;/m1./s1
InChIKeyFHAASKNNERPENG-QENWELFRSA-M
MW560.11 g/mol
LogP2.29
Rot. Bonds4

About [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride

[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride (PubChem CID 46893604) has the molecular formula C31H38ClF2N2O3- and a molecular weight of 560.11 g/mol. Its IUPAC name is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride.

Molecular Properties

Compound Name[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
PubChem CID46893604
Molecular FormulaC31H38ClF2N2O3-
Molecular Weight560.11 g/mol
Exact Mass559.25
IUPAC Name[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.[Cl-]
InChIInChI=1S/C31H38F2N2O3.ClH/c1-37-28-11-5-10-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-14-12-22(21-7-3-2-4-8-21)15-27(35)23-9-6-13-31(32,33)16-23;/h2-5,7-8,10-11,22-23,26-27,34H,6,9,12-20H2,1H3;1H/p-1/t22-,23?,26+,27+,30-;/m1./s1
InChIKeyFHAASKNNERPENG-QENWELFRSA-M
XLogP2.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.11
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58548948
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(6S)-spiro[7,9-dihydro-[1,3]dioxolo[4,5-h]isochromene-6,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892194
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
[(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
[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46893735
[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid
CID 46893734
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549677
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892066

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The IUPAC name of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride (CID 46893604) is [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride.
What is the SMILES notation for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The canonical SMILES for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride is COc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCC(F)(F)C1.[Cl-].
What is the InChIKey of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The InChIKey is FHAASKNNERPENG-QENWELFRSA-M. The full InChI is InChI=1S/C31H38F2N2O3.ClH/c1-37-28-11-5-10-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-14-12-22(21-7-3-2-4-8-21)15-27(35)23-9-6-13-31(32,33)16-23;/h2-5,7-8,10-11,22-23,26-27,34H,6,9,12-20H2,1H3;1H/p-1/t22-,23?,26+,27+,30-;/m1./s1.
What are the key properties of [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
[(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride has a molecular weight of 560.11 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride is sourced from PubChem (CID 46893604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).