4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide

C28H23F4N5O3 — CID 91139178

IUPAC4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide
SMILESO=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(N(c2ccccn2)c2ccncn2)c1
InChIInChI=1S/C28H23F4N5O3/c29-23-7-6-18(12-24(23)37(25-5-1-2-9-34-25)26-8-10-33-17-35-26)27(38)36-20-13-19(28(30,31)32)14-22(15-20)40-16-21-4-3-11-39-21/h1-2,5-10,12-15,17,21H,3-4,11,16H2,(H,36,38)
InChIKeySXIHSLKQDVJQSB-UHFFFAOYSA-N
MW553.52 g/mol
LogP6.31
Rot. Bonds8

About 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide

4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide (PubChem CID 91139178) has the molecular formula C28H23F4N5O3 and a molecular weight of 553.52 g/mol. Its IUPAC name is 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide
PubChem CID91139178
Molecular FormulaC28H23F4N5O3
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide
SMILESO=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(N(c2ccccn2)c2ccncn2)c1
InChIInChI=1S/C28H23F4N5O3/c29-23-7-6-18(12-24(23)37(25-5-1-2-9-34-25)26-8-10-33-17-35-26)27(38)36-20-13-19(28(30,31)32)14-22(15-20)40-16-21-4-3-11-39-21/h1-2,5-10,12-15,17,21H,3-4,11,16H2,(H,36,38)
InChIKeySXIHSLKQDVJQSB-UHFFFAOYSA-N
XLogP6.31
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
N-(4-phenoxy-phenyl)-3-{3-[4-(3,4,5-trimethoxy-phenylamino)-[1,3,5]triazin-2-yl]-pyridin-2-ylamino}benzamide
CID 10233129
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109000
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109001
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)triazine 59
CID 23646935
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide (CID 91139178) is 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide is O=C(Nc1cc(OCC2CCCO2)cc(C(F)(F)F)c1)c1ccc(F)c(N(c2ccccn2)c2ccncn2)c1.
What is the InChIKey of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide?
The InChIKey is SXIHSLKQDVJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O3/c29-23-7-6-18(12-24(23)37(25-5-1-2-9-34-25)26-8-10-33-17-35-26)27(38)36-20-13-19(28(30,31)32)14-22(15-20)40-16-21-4-3-11-39-21/h1-2,5-10,12-15,17,21H,3-4,11,16H2,(H,36,38).
What are the key properties of 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide?
4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide has a molecular weight of 553.52 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-3-[pyridin-2-yl(pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 91139178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).