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

C23H26Cl2F3N3O — CID 24984601

IUPACN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1cccnc1)C1CCCC2CCCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H25ClF3N3O.ClH/c24-20-17(9-4-10-18(20)23(25,26)27)22(31)29-21(15-6-5-12-28-14-15)19-11-3-8-16-7-1-2-13-30(16)19;/h4-6,9-10,12,14,16,19,21H,1-3,7-8,11,13H2,(H,29,31);1H
InChIKeyLTMWJDFZKAITHK-UHFFFAOYSA-N
MW488.38 g/mol
LogP6.05
Rot. Bonds4

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

N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 24984601) has the molecular formula C23H26Cl2F3N3O and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID24984601
Molecular FormulaC23H26Cl2F3N3O
Molecular Weight488.38 g/mol
Exact Mass487.14
IUPAC NameN-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(NC(c1cccnc1)C1CCCC2CCCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H25ClF3N3O.ClH/c24-20-17(9-4-10-18(20)23(25,26)27)22(31)29-21(15-6-5-12-28-14-15)19-11-3-8-16-7-1-2-13-30(16)19;/h4-6,9-10,12,14,16,19,21H,1-3,7-8,11,13H2,(H,29,31);1H
InChIKeyLTMWJDFZKAITHK-UHFFFAOYSA-N
XLogP6.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-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(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (CID 24984601) is N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(NC(c1cccnc1)C1CCCC2CCCCN21)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is LTMWJDFZKAITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O.ClH/c24-20-17(9-4-10-18(20)23(25,26)27)22(31)29-21(15-6-5-12-28-14-15)19-11-3-8-16-7-1-2-13-30(16)19;/h4-6,9-10,12,14,16,19,21H,1-3,7-8,11,13H2,(H,29,31);1H.
What are the key properties of N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
N-[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 488.38 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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(pyridin-3-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 24984601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).