[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine

C29H20Cl2F3N3 — CID 69466946

IUPAC[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C29H20Cl2F3N3/c30-23-14-6-11-20-25(24(36-37-28(20)23)15-17-7-2-1-3-8-17)18-9-4-10-19(16-18)27(35)21-12-5-13-22(26(21)31)29(32,33)34/h1-14,16,27H,15,35H2
InChIKeyXLVBXBWRSUODLZ-UHFFFAOYSA-N
MW538.40 g/mol
LogP8.26
Rot. Bonds5

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

[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 69466946) 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)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine
PubChem CID69466946
Molecular FormulaC29H20Cl2F3N3
Molecular Weight538.40 g/mol
Exact Mass537.10
IUPAC Name[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine
SMILESNC(c1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C29H20Cl2F3N3/c30-23-14-6-11-20-25(24(36-37-28(20)23)15-17-7-2-1-3-8-17)18-9-4-10-19(16-18)27(35)21-12-5-13-22(26(21)31)29(32,33)34/h1-14,16,27H,15,35H2
InChIKeyXLVBXBWRSUODLZ-UHFFFAOYSA-N
XLogP8.26
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine (CID 69466946) is [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine is NC(c1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is XLVBXBWRSUODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3/c30-23-14-6-11-20-25(24(36-37-28(20)23)15-17-7-2-1-3-8-17)18-9-4-10-19(16-18)27(35)21-12-5-13-22(26(21)31)29(32,33)34/h1-14,16,27H,15,35H2.
What are the key properties of [3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine?
[3-(3-benzyl-8-chlorocinnolin-4-yl)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 538.40 g/mol, XLogP of 8.26, 5 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)phenyl]-[2-chloro-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 69466946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).