N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide

C21H13F4N5O2 — CID 11633622

IUPACN-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1coc(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2/c22-18-14(2-1-3-15(18)21(23,24)25)20-30-17(10-32-20)29-19(31)12-4-6-13(7-5-12)28-16-8-9-26-11-27-16/h1-11H,(H,29,31)(H,26,27,28)
InChIKeyILSLWQOFMXFORO-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.29
Rot. Bonds5

About N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11633622) has the molecular formula C21H13F4N5O2 and a molecular weight of 443.36 g/mol. Its IUPAC name is N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11633622
Molecular FormulaC21H13F4N5O2
Molecular Weight443.36 g/mol
Exact Mass443.10
IUPAC NameN-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1coc(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2/c22-18-14(2-1-3-15(18)21(23,24)25)20-30-17(10-32-20)29-19(31)12-4-6-13(7-5-12)28-16-8-9-26-11-27-16/h1-11H,(H,29,31)(H,26,27,28)
InChIKeyILSLWQOFMXFORO-UHFFFAOYSA-N
XLogP5.29
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11633622) is N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1coc(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is ILSLWQOFMXFORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2/c22-18-14(2-1-3-15(18)21(23,24)25)20-30-17(10-32-20)29-19(31)12-4-6-13(7-5-12)28-16-8-9-26-11-27-16/h1-11H,(H,29,31)(H,26,27,28).
What are the key properties of N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 443.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11633622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).