5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline

C36H27F3N2O — CID 123661384

IUPAC5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline
SMILESCc1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2nc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C36H27F3N2O/c1-24-20-32-31(22-26-10-6-3-7-11-26)28(21-25-8-4-2-5-9-25)14-19-34(32)41-35(24)29-15-18-33(40-23-29)27-12-16-30(17-13-27)42-36(37,38)39/h2-20,23H,21-22H2,1H3
InChIKeyXQQQAABEPILXLZ-UHFFFAOYSA-N
MW560.62 g/mol
LogP9.35
Rot. Bonds7

About 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline

5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline (PubChem CID 123661384) has the molecular formula C36H27F3N2O and a molecular weight of 560.62 g/mol. Its IUPAC name is 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline.

Molecular Properties

Compound Name5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline
PubChem CID123661384
Molecular FormulaC36H27F3N2O
Molecular Weight560.62 g/mol
Exact Mass560.21
IUPAC Name5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline
SMILESCc1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2nc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C36H27F3N2O/c1-24-20-32-31(22-26-10-6-3-7-11-26)28(21-25-8-4-2-5-9-25)14-19-34(32)41-35(24)29-15-18-33(40-23-29)27-12-16-30(17-13-27)42-36(37,38)39/h2-20,23H,21-22H2,1H3
InChIKeyXQQQAABEPILXLZ-UHFFFAOYSA-N
XLogP9.35
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline with MolForge

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Related Compounds

7-Methoxy-3-pyridin-4-yl-quinoline
CID 11776270
5-methoxy-N-propyl-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 45486360
(-)-(S)-6-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 45486364
4-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)-2-methylbutan-2-ol
CID 46933992
3-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)propanenitrile
CID 49865643
3-(4-Methoxyphenyl)isoquinoline
CID 2752930
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-6-yl-ethyl)-amine
CID 10713569
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
6-Fluoro-3-(4-methoxyphenyl)isoquinoline
CID 25058375
7-(4-Methoxyphenyl)-1,6-naphthyridine
CID 44142283
2-((2'-(Pyridin-4-yl)biphenyl-4-yloxy)methyl)quinoline
CID 44546588
5,5'-(4-(Trifluoromethoxy)benzylazanediyl)bis(methylene)diquinolin-8-ol
CID 45112558

Frequently Asked Questions

What is the IUPAC name of 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline?
The IUPAC name of 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline (CID 123661384) is 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline.
What is the SMILES notation for 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline?
The canonical SMILES for 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline is Cc1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2nc1-c1ccc(-c2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline?
The InChIKey is XQQQAABEPILXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3N2O/c1-24-20-32-31(22-26-10-6-3-7-11-26)28(21-25-8-4-2-5-9-25)14-19-34(32)41-35(24)29-15-18-33(40-23-29)27-12-16-30(17-13-27)42-36(37,38)39/h2-20,23H,21-22H2,1H3.
What are the key properties of 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline?
5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline has a molecular weight of 560.62 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibenzyl-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]quinoline is sourced from PubChem (CID 123661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).