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

C24H28ClF3N2O2 — CID 140540796

IUPACN-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C2CCCC3CCCCN32)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)31-21-8-3-5-19(15-21)23(30)28-16-17-10-12-18(13-11-17)22-9-4-7-20-6-1-2-14-29(20)22;/h3,5,8,10-13,15,20,22H,1-2,4,6-7,9,14,16H2,(H,28,30);1H
InChIKeyYFRUGHUOIBUMAB-UHFFFAOYSA-N
MW468.95 g/mol
LogP6.02
Rot. Bonds5

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

N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 140540796) has the molecular formula C24H28ClF3N2O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride
PubChem CID140540796
Molecular FormulaC24H28ClF3N2O2
Molecular Weight468.95 g/mol
Exact Mass468.18
IUPAC NameN-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C2CCCC3CCCCN32)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)31-21-8-3-5-19(15-21)23(30)28-16-17-10-12-18(13-11-17)22-9-4-7-20-6-1-2-14-29(20)22;/h3,5,8,10-13,15,20,22H,1-2,4,6-7,9,14,16H2,(H,28,30);1H
InChIKeyYFRUGHUOIBUMAB-UHFFFAOYSA-N
XLogP6.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride (CID 140540796) is N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride is Cl.O=C(NCc1ccc(C2CCCC3CCCCN32)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is YFRUGHUOIBUMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2.ClH/c25-24(26,27)31-21-8-3-5-19(15-21)23(30)28-16-17-10-12-18(13-11-17)22-9-4-7-20-6-1-2-14-29(20)22;/h3,5,8,10-13,15,20,22H,1-2,4,6-7,9,14,16H2,(H,28,30);1H.
What are the key properties of N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride?
N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 468.95 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl)phenyl]methyl]-3-(trifluoromethoxy)benzamide;hydrochloride is sourced from PubChem (CID 140540796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).