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

C27H33ClFN2O3- — CID 46892066

IUPAC[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF.[Cl-]
InChIInChI=1S/C27H33FN2O3.ClH/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19;/h2-9,20-21,23,29H,10-18H2,1H3;1H/p-1/t20?,21?,23-,27-;/m0./s1
InChIKeyHESBEEIRWICBES-VZXMFROZSA-M
MW488.02 g/mol
LogP1.07
Rot. Bonds5

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

[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride (PubChem CID 46892066) has the molecular formula C27H33ClFN2O3- and a molecular weight of 488.02 g/mol. Its IUPAC name is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride.

Molecular Properties

Compound Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
PubChem CID46892066
Molecular FormulaC27H33ClFN2O3-
Molecular Weight488.02 g/mol
Exact Mass487.22
IUPAC Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF.[Cl-]
InChIInChI=1S/C27H33FN2O3.ClH/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19;/h2-9,20-21,23,29H,10-18H2,1H3;1H/p-1/t20?,21?,23-,27-;/m0./s1
InChIKeyHESBEEIRWICBES-VZXMFROZSA-M
XLogP1.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.02
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892840
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 46892455
(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58548948
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
CID 161349417
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420
(4R,4'S)-4'-[[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methyl]-8-methoxyspiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 46892584
[(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
[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,6S)-spiro[8,9-dihydro-7H-[1,3]dioxolo[4,5-h]isoquinoline-6,4'-pyrrolidine]-3'-yl]methanone dichloride
CID 46892064
[(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

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride (CID 46892066) is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride.
What is the SMILES notation for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The canonical SMILES for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF.[Cl-].
What is the InChIKey of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
The InChIKey is HESBEEIRWICBES-VZXMFROZSA-M. The full InChI is InChI=1S/C27H33FN2O3.ClH/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19;/h2-9,20-21,23,29H,10-18H2,1H3;1H/p-1/t20?,21?,23-,27-;/m0./s1.
What are the key properties of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride?
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride has a molecular weight of 488.02 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride is sourced from PubChem (CID 46892066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).