[(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

C27H30Cl2F3N3O3-2 — CID 46892064

IUPAC[(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
SMILESO=C([C@@H]1CNC[C@]12CNCc1c2ccc2c1OCO2)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C27H30F3N3O3.2ClH/c28-27(29,30)11-19-10-18(17-4-2-1-3-5-17)8-9-33(19)25(34)22-13-32-15-26(22)14-31-12-20-21(26)6-7-23-24(20)36-16-35-23;;/h1-7,18-19,22,31-32H,8-16H2;2*1H/p-2/t18-,19+,22+,26+;;/m1../s1
InChIKeyBJSGMMPPIZGHCZ-ZFTPGCESSA-L
MW572.46 g/mol
LogP-2.29
Rot. Bonds3

About [(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

[(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 (PubChem CID 46892064) has the molecular formula C27H30Cl2F3N3O3-2 and a molecular weight of 572.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46892064
Molecular FormulaC27H30Cl2F3N3O3-2
Molecular Weight572.46 g/mol
Exact Mass571.16
IUPAC Name[(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
SMILESO=C([C@@H]1CNC[C@]12CNCc1c2ccc2c1OCO2)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C27H30F3N3O3.2ClH/c28-27(29,30)11-19-10-18(17-4-2-1-3-5-17)8-9-33(19)25(34)22-13-32-15-26(22)14-31-12-20-21(26)6-7-23-24(20)36-16-35-23;;/h1-7,18-19,22,31-32H,8-16H2;2*1H/p-2/t18-,19+,22+,26+;;/m1../s1
InChIKeyBJSGMMPPIZGHCZ-ZFTPGCESSA-L
XLogP-2.29
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 46891931
[(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)-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-methylspiro[5,6-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl)-[4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 75229564
[(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]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549677
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892066
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
[(3S,3'S)-6-bromospiro[2H-1-benzofuran-3,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
CID 68788645
(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
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride
CID 46893205

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@@H]1CNC[C@]12CNCc1c2ccc2c1OCO2)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of [(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?
The InChIKey is BJSGMMPPIZGHCZ-ZFTPGCESSA-L. The full InChI is InChI=1S/C27H30F3N3O3.2ClH/c28-27(29,30)11-19-10-18(17-4-2-1-3-5-17)8-9-33(19)25(34)22-13-32-15-26(22)14-31-12-20-21(26)6-7-23-24(20)36-16-35-23;;/h1-7,18-19,22,31-32H,8-16H2;2*1H/p-2/t18-,19+,22+,26+;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 572.46 g/mol, XLogP of -2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46892064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).