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

C25H18F5N3O3 — CID 67966693

IUPAC5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESFc1ccc(Oc2ccc(CCOc3nc(OCc4ccccc4)ncc3F)cn2)cc1C(F)(F)F
InChIInChI=1S/C25H18F5N3O3/c26-20-8-7-18(12-19(20)25(28,29)30)36-22-9-6-16(13-31-22)10-11-34-23-21(27)14-32-24(33-23)35-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2
InChIKeyVZOMKLKDMJOKPH-UHFFFAOYSA-N
MW503.43 g/mol
LogP6.16
Rot. Bonds9

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

5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine (PubChem CID 67966693) has the molecular formula C25H18F5N3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine
PubChem CID67966693
Molecular FormulaC25H18F5N3O3
Molecular Weight503.43 g/mol
Exact Mass503.13
IUPAC Name5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESFc1ccc(Oc2ccc(CCOc3nc(OCc4ccccc4)ncc3F)cn2)cc1C(F)(F)F
InChIInChI=1S/C25H18F5N3O3/c26-20-8-7-18(12-19(20)25(28,29)30)36-22-9-6-16(13-31-22)10-11-34-23-21(27)14-32-24(33-23)35-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2
InChIKeyVZOMKLKDMJOKPH-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-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine?
The IUPAC name of 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine (CID 67966693) is 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine.
What is the SMILES notation for 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine?
The canonical SMILES for 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine is Fc1ccc(Oc2ccc(CCOc3nc(OCc4ccccc4)ncc3F)cn2)cc1C(F)(F)F.
What is the InChIKey of 5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine?
The InChIKey is VZOMKLKDMJOKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N3O3/c26-20-8-7-18(12-19(20)25(28,29)30)36-22-9-6-16(13-31-22)10-11-34-23-21(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-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine?
5-fluoro-4-[2-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]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-[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethoxy]-2-phenylmethoxypyrimidine is sourced from PubChem (CID 67966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).