4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine

C28H14F8N4O4 — CID 139804303

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine
SMILESFc1ccc(Oc2cc(Oc3cccc(Oc4cc(Oc5ccc(F)c(C(F)(F)F)c5)ncn4)c3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C28H14F8N4O4/c29-21-6-4-17(9-19(21)27(31,32)33)43-25-11-23(37-13-39-25)41-15-2-1-3-16(8-15)42-24-12-26(40-14-38-24)44-18-5-7-22(30)20(10-18)28(34,35)36/h1-14H
InChIKeyGPKMAAMDLZWSHH-UHFFFAOYSA-N
MW622.43 g/mol
LogP8.75
Rot. Bonds8

About 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine

4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine (PubChem CID 139804303) has the molecular formula C28H14F8N4O4 and a molecular weight of 622.43 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine
PubChem CID139804303
Molecular FormulaC28H14F8N4O4
Molecular Weight622.43 g/mol
Exact Mass622.09
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine
SMILESFc1ccc(Oc2cc(Oc3cccc(Oc4cc(Oc5ccc(F)c(C(F)(F)F)c5)ncn4)c3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C28H14F8N4O4/c29-21-6-4-17(9-19(21)27(31,32)33)43-25-11-23(37-13-39-25)41-15-2-1-3-16(8-15)42-24-12-26(40-14-38-24)44-18-5-7-22(30)20(10-18)28(34,35)36/h1-14H
InChIKeyGPKMAAMDLZWSHH-UHFFFAOYSA-N
XLogP8.75
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.43
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine (CID 139804303) is 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine is Fc1ccc(Oc2cc(Oc3cccc(Oc4cc(Oc5ccc(F)c(C(F)(F)F)c5)ncn4)c3)ncn2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine?
The InChIKey is GPKMAAMDLZWSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F8N4O4/c29-21-6-4-17(9-19(21)27(31,32)33)43-25-11-23(37-13-39-25)41-15-2-1-3-16(8-15)42-24-12-26(40-14-38-24)44-18-5-7-22(30)20(10-18)28(34,35)36/h1-14H.
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine?
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine has a molecular weight of 622.43 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-[3-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]oxyphenoxy]pyrimidine is sourced from PubChem (CID 139804303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).