3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile

C24H24F3N5 — CID 50997098

IUPAC3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C24H24F3N5/c1-2-31-6-8-32(9-7-31)20-13-21-22(29-15-18-5-3-4-17(10-18)14-28)11-19(24(25,26)27)12-23(21)30-16-20/h3-5,10-13,16,29H,2,6-9,15H2,1H3
InChIKeyIWKXKLWJBYQJSI-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.88
Rot. Bonds5

About 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile

3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile (PubChem CID 50997098) has the molecular formula C24H24F3N5 and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile
PubChem CID50997098
Molecular FormulaC24H24F3N5
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C24H24F3N5/c1-2-31-6-8-32(9-7-31)20-13-21-22(29-15-18-5-3-4-17(10-18)14-28)11-19(24(25,26)27)12-23(21)30-16-20/h3-5,10-13,16,29H,2,6-9,15H2,1H3
InChIKeyIWKXKLWJBYQJSI-UHFFFAOYSA-N
XLogP4.88
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile (CID 50997098) is 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile is CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1.
What is the InChIKey of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile?
The InChIKey is IWKXKLWJBYQJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5/c1-2-31-6-8-32(9-7-31)20-13-21-22(29-15-18-5-3-4-17(10-18)14-28)11-19(24(25,26)27)12-23(21)30-16-20/h3-5,10-13,16,29H,2,6-9,15H2,1H3.
What are the key properties of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile?
3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile has a molecular weight of 439.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 50997098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).