5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile

C19H11Cl2F3N4O — CID 86697023

IUPAC5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CNc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N4O/c20-15-3-2-13(8-14(15)19(22,23)24)29-16-4-1-11(7-12(16)9-25)10-27-17-5-6-26-18(21)28-17/h1-8H,10H2,(H,26,27,28)
InChIKeyLANSYKDXAHENTI-UHFFFAOYSA-N
MW439.22 g/mol
LogP6.08
Rot. Bonds5

About 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile

5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 86697023) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID86697023
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Name5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CNc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H11Cl2F3N4O/c20-15-3-2-13(8-14(15)19(22,23)24)29-16-4-1-11(7-12(16)9-25)10-27-17-5-6-26-18(21)28-17/h1-8H,10H2,(H,26,27,28)
InChIKeyLANSYKDXAHENTI-UHFFFAOYSA-N
XLogP6.08
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile (CID 86697023) is 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1cc(CNc2ccnc(Cl)n2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is LANSYKDXAHENTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c20-15-3-2-13(8-14(15)19(22,23)24)29-16-4-1-11(7-12(16)9-25)10-27-17-5-6-26-18(21)28-17/h1-8H,10H2,(H,26,27,28).
What are the key properties of 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile?
5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 439.22 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chloropyrimidin-4-yl)amino]methyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 86697023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).