5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile

C19H11ClF6N4O — CID 162752920

IUPAC5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c2c1CCCC(F)(F)F
InChIInChI=1S/C19H11ClF6N4O/c20-10-8-28-17(29-9-10)31-14-5-1-4-13-15(14)11(3-2-6-18(21,22)23)12(7-27)16(30-13)19(24,25)26/h1,4-5,8-9H,2-3,6H2
InChIKeyPOJGJJRMDUMFPD-UHFFFAOYSA-N
MW460.77 g/mol
LogP6.25
Rot. Bonds5

About 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile

5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile (PubChem CID 162752920) has the molecular formula C19H11ClF6N4O and a molecular weight of 460.77 g/mol. Its IUPAC name is 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile
PubChem CID162752920
Molecular FormulaC19H11ClF6N4O
Molecular Weight460.77 g/mol
Exact Mass460.05
IUPAC Name5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c2c1CCCC(F)(F)F
InChIInChI=1S/C19H11ClF6N4O/c20-10-8-28-17(29-9-10)31-14-5-1-4-13-15(14)11(3-2-6-18(21,22)23)12(7-27)16(30-13)19(24,25)26/h1,4-5,8-9H,2-3,6H2
InChIKeyPOJGJJRMDUMFPD-UHFFFAOYSA-N
XLogP6.25
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile 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-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The IUPAC name of 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile (CID 162752920) is 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The canonical SMILES for 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile is N#Cc1c(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c2c1CCCC(F)(F)F.
What is the InChIKey of 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The InChIKey is POJGJJRMDUMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N4O/c20-10-8-28-17(29-9-10)31-14-5-1-4-13-15(14)11(3-2-6-18(21,22)23)12(7-27)16(30-13)19(24,25)26/h1,4-5,8-9H,2-3,6H2.
What are the key properties of 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile has a molecular weight of 460.77 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropyrimidin-2-yl)oxy-4-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 162752920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).