N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride

C24H25Cl3F4N2O — CID 159943930

IUPACN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1ccc(F)cc1)C1CCCC2CCCCN21)c1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H24Cl2F4N2O.ClH/c25-18-12-11-17(24(28,29)30)21(26)20(18)23(33)31-22(14-7-9-15(27)10-8-14)19-6-3-5-16-4-1-2-13-32(16)19;/h7-12,16,19,22H,1-6,13H2,(H,31,33);1H
InChIKeyVOQXJUSYZNUWCY-UHFFFAOYSA-N
MW539.83 g/mol
LogP7.45
Rot. Bonds4

About N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride

N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 159943930) has the molecular formula C24H25Cl3F4N2O and a molecular weight of 539.83 g/mol. Its IUPAC name is N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID159943930
Molecular FormulaC24H25Cl3F4N2O
Molecular Weight539.83 g/mol
Exact Mass538.10
IUPAC NameN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1ccc(F)cc1)C1CCCC2CCCCN21)c1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H24Cl2F4N2O.ClH/c25-18-12-11-17(24(28,29)30)21(26)20(18)23(33)31-22(14-7-9-15(27)10-8-14)19-6-3-5-16-4-1-2-13-32(16)19;/h7-12,16,19,22H,1-6,13H2,(H,31,33);1H
InChIKeyVOQXJUSYZNUWCY-UHFFFAOYSA-N
XLogP7.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.83
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride (CID 159943930) is N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC(c1ccc(F)cc1)C1CCCC2CCCCN21)c1c(Cl)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is VOQXJUSYZNUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F4N2O.ClH/c25-18-12-11-17(24(28,29)30)21(26)20(18)23(33)31-22(14-7-9-15(27)10-8-14)19-6-3-5-16-4-1-2-13-32(16)19;/h7-12,16,19,22H,1-6,13H2,(H,31,33);1H.
What are the key properties of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride?
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 539.83 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl-(4-fluorophenyl)methyl]-2,6-dichloro-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 159943930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).