7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C27H18F3N3O2 — CID 11754599

IUPAC7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H18F3N3O2/c28-27(29,30)20-9-11-22(25(13-20)34-16-18-5-2-1-3-6-18)24-15-26(33-17-32-24)35-21-10-8-19-7-4-12-31-23(19)14-21/h1-15,17H,16H2
InChIKeyFQBXBIXFBJCNQH-UHFFFAOYSA-N
MW473.45 g/mol
LogP7.08
Rot. Bonds6

About 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 11754599) has the molecular formula C27H18F3N3O2 and a molecular weight of 473.45 g/mol. Its IUPAC name is 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID11754599
Molecular FormulaC27H18F3N3O2
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC Name7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H18F3N3O2/c28-27(29,30)20-9-11-22(25(13-20)34-16-18-5-2-1-3-6-18)24-15-26(33-17-32-24)35-21-10-8-19-7-4-12-31-23(19)14-21/h1-15,17H,16H2
InChIKeyFQBXBIXFBJCNQH-UHFFFAOYSA-N
XLogP7.08
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 11754599) is 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)c(OCc2ccccc2)c1.
What is the InChIKey of 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is FQBXBIXFBJCNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O2/c28-27(29,30)20-9-11-22(25(13-20)34-16-18-5-2-1-3-6-18)24-15-26(33-17-32-24)35-21-10-8-19-7-4-12-31-23(19)14-21/h1-15,17H,16H2.
What are the key properties of 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 473.45 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 11754599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).