[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride

C27H34Cl2F3N3O — CID 158644535

IUPAC[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride
SMILESCc1ccc2c([nH+]1)CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C27H32F3N3O.2ClH/c1-18-9-10-22-24(32-18)8-5-12-26(22)17-31-16-23(26)25(34)33-13-11-20(19-6-3-2-4-7-19)14-21(33)15-27(28,29)30;;/h2-4,6-7,9-10,20-21,23,31H,5,8,11-17H2,1H3;2*1H/t20-,21+,23+,26+;;/m1../s1
InChIKeyVMFFEQLSQJALHL-HILSUTFGSA-N
MW544.49 g/mol
LogP-2.69
Rot. Bonds3

About [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride

[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride (PubChem CID 158644535) has the molecular formula C27H34Cl2F3N3O and a molecular weight of 544.49 g/mol. Its IUPAC name is [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride.

Molecular Properties

Compound Name[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride
PubChem CID158644535
Molecular FormulaC27H34Cl2F3N3O
Molecular Weight544.49 g/mol
Exact Mass543.20
IUPAC Name[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride
SMILESCc1ccc2c([nH+]1)CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-]
InChIInChI=1S/C27H32F3N3O.2ClH/c1-18-9-10-22-24(32-18)8-5-12-26(22)17-31-16-23(26)25(34)33-13-11-20(19-6-3-2-4-7-19)14-21(33)15-27(28,29)30;;/h2-4,6-7,9-10,20-21,23,31H,5,8,11-17H2,1H3;2*1H/t20-,21+,23+,26+;;/m1../s1
InChIKeyVMFFEQLSQJALHL-HILSUTFGSA-N
XLogP-2.69
TPSA51.06 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride with MolForge

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Related Compounds

[(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
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
[(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
[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(4R)-2-(1H-imidazol-2-yl)-4-phenylpiperidin-1-yl]methanone;2,2,2-trifluoroacetate
CID 159543774
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 159999047
[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-(2-fluorophenyl)piperidin-1-yl]methanone dichloride
CID 161146348
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-spiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160540751
[(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
[(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
[(3'S,5R)-2-chlorospiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-(2-cyclohexyl-4-naphthalen-1-ylpiperidin-1-yl)methanone
CID 58549533
[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 162244661

Frequently Asked Questions

What is the IUPAC name of [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride?
The IUPAC name of [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride (CID 158644535) is [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride.
What is the SMILES notation for [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride?
The canonical SMILES for [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride is Cc1ccc2c([nH+]1)CCC[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.[Cl-].[Cl-].
What is the InChIKey of [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride?
The InChIKey is VMFFEQLSQJALHL-HILSUTFGSA-N. The full InChI is InChI=1S/C27H32F3N3O.2ClH/c1-18-9-10-22-24(32-18)8-5-12-26(22)17-31-16-23(26)25(34)33-13-11-20(19-6-3-2-4-7-19)14-21(33)15-27(28,29)30;;/h2-4,6-7,9-10,20-21,23,31H,5,8,11-17H2,1H3;2*1H/t20-,21+,23+,26+;;/m1../s1.
What are the key properties of [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride?
[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride has a molecular weight of 544.49 g/mol, XLogP of -2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone dichloride is sourced from PubChem (CID 158644535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).