N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

C20H19F3N2O4 — CID 38076039

IUPACN-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19F3N2O4/c1-24(12-14-6-2-4-8-16(14)29-20(21,22)23)18(26)10-11-25-15-7-3-5-9-17(15)28-13-19(25)27/h2-9H,10-13H2,1H3
InChIKeyGMQHFYHYKXHNAE-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.36
Rot. Bonds6

About N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 38076039) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID38076039
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC NameN-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H19F3N2O4/c1-24(12-14-6-2-4-8-16(14)29-20(21,22)23)18(26)10-11-25-15-7-3-5-9-17(15)28-13-19(25)27/h2-9H,10-13H2,1H3
InChIKeyGMQHFYHYKXHNAE-UHFFFAOYSA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27861366
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47042157
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
N-methyl-3-(4-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55550183
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 40715621
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
4-(2-fluorophenoxy)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
CID 55939528

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 38076039) is N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is GMQHFYHYKXHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-24(12-14-6-2-4-8-16(14)29-20(21,22)23)18(26)10-11-25-15-7-3-5-9-17(15)28-13-19(25)27/h2-9H,10-13H2,1H3.
What are the key properties of N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 408.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 38076039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).