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

C19H17ClF3N3O — CID 175408257

IUPAC5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline
SMILESCc1nc2cccc(Oc3ncc(Cl)cn3)c2c(CC(F)C(F)CF)c1C
InChIInChI=1S/C19H17ClF3N3O/c1-10-11(2)26-16-4-3-5-17(27-19-24-8-12(20)9-25-19)18(16)13(10)6-14(22)15(23)7-21/h3-5,8-9,14-15H,6-7H2,1-2H3
InChIKeyLDIMFEAMIVREOW-UHFFFAOYSA-N
MW395.81 g/mol
LogP5.28
Rot. Bonds6

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

5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline (PubChem CID 175408257) has the molecular formula C19H17ClF3N3O and a molecular weight of 395.81 g/mol. Its IUPAC name is 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline.

Molecular Properties

Compound Name5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline
PubChem CID175408257
Molecular FormulaC19H17ClF3N3O
Molecular Weight395.81 g/mol
Exact Mass395.10
IUPAC Name5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline
SMILESCc1nc2cccc(Oc3ncc(Cl)cn3)c2c(CC(F)C(F)CF)c1C
InChIInChI=1S/C19H17ClF3N3O/c1-10-11(2)26-16-4-3-5-17(27-19-24-8-12(20)9-25-19)18(16)13(10)6-14(22)15(23)7-21/h3-5,8-9,14-15H,6-7H2,1-2H3
InChIKeyLDIMFEAMIVREOW-UHFFFAOYSA-N
XLogP5.28
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.81
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline?
The IUPAC name of 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline (CID 175408257) is 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline.
What is the SMILES notation for 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline?
The canonical SMILES for 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline is Cc1nc2cccc(Oc3ncc(Cl)cn3)c2c(CC(F)C(F)CF)c1C.
What is the InChIKey of 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline?
The InChIKey is LDIMFEAMIVREOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O/c1-10-11(2)26-16-4-3-5-17(27-19-24-8-12(20)9-25-19)18(16)13(10)6-14(22)15(23)7-21/h3-5,8-9,14-15H,6-7H2,1-2H3.
What are the key properties of 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline?
5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline has a molecular weight of 395.81 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropyrimidin-2-yl)oxy-2,3-dimethyl-4-(2,3,4-trifluorobutyl)quinoline is sourced from PubChem (CID 175408257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).