5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine

C25H18F5N3O3 — CID 67959991

IUPAC5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESFc1cc(CCOc2nc(OCc3ccccc3)ncc2F)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H18F5N3O3/c26-19-12-16(6-8-21(19)36-18-7-9-22(31-13-18)25(28,29)30)10-11-34-23-20(27)14-32-24(33-23)35-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2
InChIKeyDBWKKIZSFBZEFC-UHFFFAOYSA-N
MW503.43 g/mol
LogP6.16
Rot. Bonds9

About 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine

5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine (PubChem CID 67959991) has the molecular formula C25H18F5N3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
PubChem CID67959991
Molecular FormulaC25H18F5N3O3
Molecular Weight503.43 g/mol
Exact Mass503.13
IUPAC Name5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESFc1cc(CCOc2nc(OCc3ccccc3)ncc2F)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H18F5N3O3/c26-19-12-16(6-8-21(19)36-18-7-9-22(31-13-18)25(28,29)30)10-11-34-23-20(27)14-32-24(33-23)35-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2
InChIKeyDBWKKIZSFBZEFC-UHFFFAOYSA-N
XLogP6.16
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The IUPAC name of 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine (CID 67959991) is 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine.
What is the SMILES notation for 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The canonical SMILES for 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine is Fc1cc(CCOc2nc(OCc3ccccc3)ncc2F)ccc1Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The InChIKey is DBWKKIZSFBZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O3/c26-19-12-16(6-8-21(19)36-18-7-9-22(31-13-18)25(28,29)30)10-11-34-23-20(27)14-32-24(33-23)35-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2.
What are the key properties of 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine has a molecular weight of 503.43 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine is sourced from PubChem (CID 67959991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).