3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline

C29H20Cl2F3N3 — CID 11855620

IUPAC3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIInChI=1S/C29H20Cl2F3N3/c30-24-14-6-12-22-26(25(36-37-28(22)24)15-18-7-2-1-3-8-18)19-9-4-11-21(16-19)35-17-20-10-5-13-23(27(20)31)29(32,33)34/h1-14,16,35H,15,17H2
InChIKeyXHUGCOUNHPKMDJ-UHFFFAOYSA-N
MW538.40 g/mol
LogP8.83
Rot. Bonds6

About 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline

3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11855620) has the molecular formula C29H20Cl2F3N3 and a molecular weight of 538.40 g/mol. Its IUPAC name is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11855620
Molecular FormulaC29H20Cl2F3N3
Molecular Weight538.40 g/mol
Exact Mass537.10
IUPAC Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIInChI=1S/C29H20Cl2F3N3/c30-24-14-6-12-22-26(25(36-37-28(22)24)15-18-7-2-1-3-8-18)19-9-4-11-21(16-19)35-17-20-10-5-13-23(27(20)31)29(32,33)34/h1-14,16,35H,15,17H2
InChIKeyXHUGCOUNHPKMDJ-UHFFFAOYSA-N
XLogP8.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Chlorophenyl)-7-[6-(trifluoromethyl)pyridazin-3-yl]-1,2,3,4-tetrahydroquinoline
CID 68661085
6-[bis(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cinnolin-4-amine
CID 121471763
[3-(3-Benzyl-8-chlorocinnolin-4-yl)phenyl][5-fluoro-2-(trifluoromethyl)benzyl]amine
CID 11855623
[3-(8-Chloro-3-phenylcinnolin-4-yl)phenyl][2-chloro-3-(trifluoromethyl)benzyl]amine
CID 11855894
N-[2,5-Bis(trifluoromethyl)benzyl]-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
CID 11855085
3-(8-chloro-3-phenylcinnolin-4-yl)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 11855086
N-(5-Bromo-2-fluorobenzyl)-3-(8-chloro-3-phenylcinnolin-4-yl)aniline
CID 11855350
[3-(8-Chloro-3-phenylcinnolin-4-yl)phenyl][2-fluoro-5-(trifluoromethyl)benzyl]amine
CID 11855351
[3-(8-Chloro-3-phenylcinnolin-4-yl)phenyl][5-chloro-2-(trifluoromethyl)benzyl]amine
CID 11855352
[3-(3-Benzyl-8-chlorocinnolin-4-yl)phenyl][5-chloro-2-(trifluoromethyl)benzyl]amine
CID 11855354
[3-(8-Chloro-3-phenylcinnolin-4-yl)phenyl][5-fluoro-2-(trifluoromethyl)benzyl]amine
CID 11855895
[3-(3-Benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine
CID 69466946

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline (CID 11855620) is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1cccc(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl.
What is the InChIKey of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is XHUGCOUNHPKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3/c30-24-14-6-12-22-26(25(36-37-28(22)24)15-18-7-2-1-3-8-18)19-9-4-11-21(16-19)35-17-20-10-5-13-23(27(20)31)29(32,33)34/h1-14,16,35H,15,17H2.
What are the key properties of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline?
3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 538.40 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11855620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).