5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C21H13F4N3O — CID 58759709

IUPAC5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCc1cc(Oc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)c2c(F)cccc2n1
InChIInChI=1S/C21H13F4N3O/c1-12-9-18(20-15(22)3-2-4-16(20)28-12)29-19-10-17(26-11-27-19)13-5-7-14(8-6-13)21(23,24)25/h2-11H,1H3
InChIKeyKZQSZADJGLSZTB-UHFFFAOYSA-N
MW399.35 g/mol
LogP5.95
Rot. Bonds3

About 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 58759709) has the molecular formula C21H13F4N3O and a molecular weight of 399.35 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID58759709
Molecular FormulaC21H13F4N3O
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESCc1cc(Oc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)c2c(F)cccc2n1
InChIInChI=1S/C21H13F4N3O/c1-12-9-18(20-15(22)3-2-4-16(20)28-12)29-19-10-17(26-11-27-19)13-5-7-14(8-6-13)21(23,24)25/h2-11H,1H3
InChIKeyKZQSZADJGLSZTB-UHFFFAOYSA-N
XLogP5.95
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 58759709) is 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is Cc1cc(Oc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)c2c(F)cccc2n1.
What is the InChIKey of 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is KZQSZADJGLSZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O/c1-12-9-18(20-15(22)3-2-4-16(20)28-12)29-19-10-17(26-11-27-19)13-5-7-14(8-6-13)21(23,24)25/h2-11H,1H3.
What are the key properties of 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 399.35 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 58759709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).