3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

C20H19F3N2O3 — CID 40887237

IUPAC3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F3N2O3/c1-19(2)11-28-16-8-7-14(10-15(16)25(3)18(19)27)24-17(26)12-5-4-6-13(9-12)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,26)
InChIKeyCEFGNBWLAYSTAC-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.34
Rot. Bonds2

About 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (PubChem CID 40887237) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
PubChem CID40887237
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F3N2O3/c1-19(2)11-28-16-8-7-14(10-15(16)25(3)18(19)27)24-17(26)12-5-4-6-13(9-12)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,26)
InChIKeyCEFGNBWLAYSTAC-UHFFFAOYSA-N
XLogP4.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
N-(1-methyl-2-oxo-3H-indol-5-yl)-3-(trifluoromethyl)benzamide
CID 18570780
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887246
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The IUPAC name of 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (CID 40887237) is 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The InChIKey is CEFGNBWLAYSTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-19(2)11-28-16-8-7-14(10-15(16)25(3)18(19)27)24-17(26)12-5-4-6-13(9-12)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,26).
What are the key properties of 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide has a molecular weight of 392.38 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 40887237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).