4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid

C23H20F5N3O5 — CID 117078001

IUPAC4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Oc2ncc(F)c(-c3cc(F)cc(N4CCOCC4)c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F2N3O3.C2HF3O2/c1-27-17-3-2-4-18(12-17)29-21-24-13-19(23)20(25-21)14-9-15(22)11-16(10-14)26-5-7-28-8-6-26;3-2(4,5)1(6)7/h2-4,9-13H,5-8H2,1H3;(H,6,7)
InChIKeyVORZAAKCDBQADQ-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.69
Rot. Bonds5

About 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid

4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 117078001) has the molecular formula C23H20F5N3O5 and a molecular weight of 513.42 g/mol. Its IUPAC name is 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID117078001
Molecular FormulaC23H20F5N3O5
Molecular Weight513.42 g/mol
Exact Mass513.13
IUPAC Name4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Oc2ncc(F)c(-c3cc(F)cc(N4CCOCC4)c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F2N3O3.C2HF3O2/c1-27-17-3-2-4-18(12-17)29-21-24-13-19(23)20(25-21)14-9-15(22)11-16(10-14)26-5-7-28-8-6-26;3-2(4,5)1(6)7/h2-4,9-13H,5-8H2,1H3;(H,6,7)
InChIKeyVORZAAKCDBQADQ-UHFFFAOYSA-N
XLogP4.69
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid (CID 117078001) is 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid is COc1cccc(Oc2ncc(F)c(-c3cc(F)cc(N4CCOCC4)c3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is VORZAAKCDBQADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3.C2HF3O2/c1-27-17-3-2-4-18(12-17)29-21-24-13-19(23)20(25-21)14-9-15(22)11-16(10-14)26-5-7-28-8-6-26;3-2(4,5)1(6)7/h2-4,9-13H,5-8H2,1H3;(H,6,7).
What are the key properties of 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid?
4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 513.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).