4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid

C23H17F3N2O4 — CID 46946568

IUPAC4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Oc3ncccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)17-5-2-1-4-16(17)13-28-18-6-3-11-27-20(18)32-19(21(28)29)12-14-7-9-15(10-8-14)22(30)31/h1-11,19H,12-13H2,(H,30,31)
InChIKeyUKDQHWWPFIIATE-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.34
Rot. Bonds5

About 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid

4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid (PubChem CID 46946568) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid
PubChem CID46946568
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2Oc3ncccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H17F3N2O4/c24-23(25,26)17-5-2-1-4-16(17)13-28-18-6-3-11-27-20(18)32-19(21(28)29)12-14-7-9-15(10-8-14)22(30)31/h1-11,19H,12-13H2,(H,30,31)
InChIKeyUKDQHWWPFIIATE-UHFFFAOYSA-N
XLogP4.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408059
N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408138
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90408156
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90409412
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90442606
US10245267, Example 316
CID 90456257
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide
CID 90456904
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]benzamide
CID 90461389
(S)-N-(6'-((1-hydroxypropan-2-yl)oxy)-2-methyl-5'-morpholino-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 117609949
US10709712, Example 310
CID 138714534
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164616777

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid (CID 46946568) is 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2Oc3ncccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid?
The InChIKey is UKDQHWWPFIIATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c24-23(25,26)17-5-2-1-4-16(17)13-28-18-6-3-11-27-20(18)32-19(21(28)29)12-14-7-9-15(10-8-14)22(30)31/h1-11,19H,12-13H2,(H,30,31).
What are the key properties of 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid?
4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid has a molecular weight of 442.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-b][1,4]oxazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 46946568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).