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

C25H18ClF4N3O3 — CID 67960545

IUPAC4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine
SMILESFc1cnc(OCc2ccccc2)nc1OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18ClF4N3O3/c26-21-9-8-18(12-20(21)25(28,29)30)36-19-7-6-17(31-13-19)10-11-34-23-22(27)14-32-24(33-23)35-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2
InChIKeyXPLKFBPGJZOLLC-UHFFFAOYSA-N
MW519.88 g/mol
LogP6.68
Rot. Bonds9

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

4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine (PubChem CID 67960545) has the molecular formula C25H18ClF4N3O3 and a molecular weight of 519.88 g/mol. Its IUPAC name is 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine
PubChem CID67960545
Molecular FormulaC25H18ClF4N3O3
Molecular Weight519.88 g/mol
Exact Mass519.10
IUPAC Name4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine
SMILESFc1cnc(OCc2ccccc2)nc1OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18ClF4N3O3/c26-21-9-8-18(12-20(21)25(28,29)30)36-19-7-6-17(31-13-19)10-11-34-23-22(27)14-32-24(33-23)35-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2
InChIKeyXPLKFBPGJZOLLC-UHFFFAOYSA-N
XLogP6.68
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine?
The IUPAC name of 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine (CID 67960545) is 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine.
What is the SMILES notation for 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine?
The canonical SMILES for 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine is Fc1cnc(OCc2ccccc2)nc1OCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine?
The InChIKey is XPLKFBPGJZOLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O3/c26-21-9-8-18(12-20(21)25(28,29)30)36-19-7-6-17(31-13-19)10-11-34-23-22(27)14-32-24(33-23)35-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2.
What are the key properties of 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine?
4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine has a molecular weight of 519.88 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-pyridinyl]ethoxy]-5-fluoro-2-phenylmethoxypyrimidine is sourced from PubChem (CID 67960545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).