3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide

C19H17F3N2O4 — CID 17464422

IUPAC3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)cc2N1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-9-13-3-1-12(2-4-13)8-23-18(26)14-5-6-16-15(7-14)24-17(25)10-28-16/h1-7H,8-11H2,(H,23,26)(H,24,25)
InChIKeyPFVJUIPLQAUXAZ-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.03
Rot. Bonds6

About 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide

3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 17464422) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID17464422
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)cc2N1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-9-13-3-1-12(2-4-13)8-23-18(26)14-5-6-16-15(7-14)24-17(25)10-28-16/h1-7H,8-11H2,(H,23,26)(H,24,25)
InChIKeyPFVJUIPLQAUXAZ-UHFFFAOYSA-N
XLogP3.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide (CID 17464422) is 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)cc2N1.
What is the InChIKey of 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is PFVJUIPLQAUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)11-27-9-13-3-1-12(2-4-13)8-23-18(26)14-5-6-16-15(7-14)24-17(25)10-28-16/h1-7H,8-11H2,(H,23,26)(H,24,25).
What are the key properties of 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide?
3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 17464422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).