(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C26H30F3N3O — CID 118711207

IUPAC(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2C[C@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C26H30F3N3O/c1-33-21-10-7-18(8-11-21)15-25-30-22-16-20(26(27,28)29)9-12-24(22)32(25)17-19-5-4-14-31-13-3-2-6-23(19)31/h7-12,16,19,23H,2-6,13-15,17H2,1H3/t19-,23-/m1/s1
InChIKeyTZCMOUOFLGIXFI-AUSIDOKSSA-N
MW457.54 g/mol
LogP5.92
Rot. Bonds5

About (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 118711207) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID118711207
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2C[C@H]2CCCN3CCCC[C@H]23)cc1
InChIInChI=1S/C26H30F3N3O/c1-33-21-10-7-18(8-11-21)15-25-30-22-16-20(26(27,28)29)9-12-24(22)32(25)17-19-5-4-14-31-13-3-2-6-23(19)31/h7-12,16,19,23H,2-6,13-15,17H2,1H3/t19-,23-/m1/s1
InChIKeyTZCMOUOFLGIXFI-AUSIDOKSSA-N
XLogP5.92
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Related Compounds

N,N-diethyl-3-[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-amine
CID 155544312
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
CID 46309205
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
N-methyl-1-[1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]methanamine
CID 46310132
2-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]ethanol
CID 46308123
3-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,5-a]benzimidazol-1-one
CID 121471696
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
2-[2-[(4-aminophenyl)methyl]-5-methoxybenzimidazol-1-yl]ethanol
CID 82334385
N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 3375216
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
[1-(2-methoxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]azanide
CID 158004110

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 118711207) is (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is COc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2C[C@H]2CCCN3CCCC[C@H]23)cc1.
What is the InChIKey of (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is TZCMOUOFLGIXFI-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-33-21-10-7-18(8-11-21)15-25-30-22-16-20(26(27,28)29)9-12-24(22)32(25)17-19-5-4-14-31-13-3-2-6-23(19)31/h7-12,16,19,23H,2-6,13-15,17H2,1H3/t19-,23-/m1/s1.
What are the key properties of (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 457.54 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 118711207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).