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

C21H13F4N5O2 — CID 11719192

IUPACN-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1coc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2/c22-16-6-3-13(9-15(16)21(23,24)25)20-30-18(10-32-20)29-19(31)12-1-4-14(5-2-12)28-17-7-8-26-11-27-17/h1-11H,(H,29,31)(H,26,27,28)
InChIKeyYNNMXZUSAXMIFN-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.29
Rot. Bonds5

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

N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11719192) has the molecular formula C21H13F4N5O2 and a molecular weight of 443.36 g/mol. Its IUPAC name is N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11719192
Molecular FormulaC21H13F4N5O2
Molecular Weight443.36 g/mol
Exact Mass443.10
IUPAC NameN-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1coc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2/c22-16-6-3-13(9-15(16)21(23,24)25)20-30-18(10-32-20)29-19(31)12-1-4-14(5-2-12)28-17-7-8-26-11-27-17/h1-11H,(H,29,31)(H,26,27,28)
InChIKeyYNNMXZUSAXMIFN-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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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(oxazol-2-yl)phenyl)pyridin-2(1H)-one
CID 24879368
2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139430688
(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166627709
N-(2-(2-fluoro-3-(trifluoromethyl)phenyl)oxazol-4-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11633622
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-oxazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392507
3-(4-methyl-1,3-oxazol-2-yl)-N-(2-methyl-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118392510
N-[4-(1,3-oxazol-5-yl)phenyl]-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972626
2-((1R,2S)-2-aminocyclohexylamino)-4-(4-(oxazol-5-yl)phenylamino)pyrimidine-5-carboxamide
CID 46184136
4-fluoro-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)benzamide
CID 675403
3-fluoro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 712710
2-Fluoro-N-(4-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl)benzamide
CID 4158557
4-Fluoro-N-(2-methyl-4-{[1,3]oxazolo[4,5-B]pyridin-2-YL}phenyl)benzamide
CID 17100756

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11719192) is N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1coc(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is YNNMXZUSAXMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2/c22-16-6-3-13(9-15(16)21(23,24)25)20-30-18(10-32-20)29-19(31)12-1-4-14(5-2-12)28-17-7-8-26-11-27-17/h1-11H,(H,29,31)(H,26,27,28).
What are the key properties of N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[2-[4-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-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11719192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).