4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

C23H16F4N2O3 — CID 44550270

IUPAC4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C23H16F4N2O3/c24-17-9-6-15(7-10-17)20(30)28-13-22(23(25,26)27)18-12-16(14-4-2-1-3-5-14)8-11-19(18)29-21(31)32-22/h1-12H,13H2,(H,28,30)(H,29,31)
InChIKeyDMQCTPMXNCRRFN-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.24
Rot. Bonds4

About 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 44550270) has the molecular formula C23H16F4N2O3 and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID44550270
Molecular FormulaC23H16F4N2O3
Molecular Weight444.38 g/mol
Exact Mass444.11
IUPAC Name4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ccccc3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C23H16F4N2O3/c24-17-9-6-15(7-10-17)20(30)28-13-22(23(25,26)27)18-12-16(14-4-2-1-3-5-14)8-11-19(18)29-21(31)32-22/h1-12H,13H2,(H,28,30)(H,29,31)
InChIKeyDMQCTPMXNCRRFN-UHFFFAOYSA-N
XLogP5.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide with MolForge

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Related Compounds

N-{[6-Chloro-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}-4-fluorobenzamide
CID 25254567
4-Fluoro-N-{[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}benzamide
CID 25254724
N-{[6-Chloro-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}-3-fluorobenzamide
CID 44550047
N-{[6-Chloro-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}-2-fluorobenzamide
CID 44550048
N-{[6-Chloro-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}-3-methylbenzamide
CID 44550049
N-{[6-Chloro-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}-4-(trifluoromethyl)benzamide
CID 44550159
4-Fluoro-N-{[2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}benzamide
CID 44550163
4-Fluoro-N-{[2-oxo-6-(2-oxopyridin-1(2H)-yl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}benzamide
CID 44550271
4-Fluoro-N-{[2-oxo-6-(2-oxo-1,3-oxazolidin-3-yl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}benzamide
CID 45484084
N-(2-aminoethyl)-4-methyl-N-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)benzamide
CID 46881582
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
methyl 4-[(2S,4R)-1-acetyl-4-(4-tert-butylanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 118719864

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 44550270) is 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-c3ccccc3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is DMQCTPMXNCRRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3/c24-17-9-6-15(7-10-17)20(30)28-13-22(23(25,26)27)18-12-16(14-4-2-1-3-5-14)8-11-19(18)29-21(31)32-22/h1-12H,13H2,(H,28,30)(H,29,31).
What are the key properties of 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 444.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 44550270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).