4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide

C21H22F3N3O3 — CID 56582738

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C21H22F3N3O3/c1-26(2)16-8-7-14(21(22,23)24)13-15(16)25-19(28)9-10-20(29)27-11-12-30-18-6-4-3-5-17(18)27/h3-8,13H,9-12H2,1-2H3,(H,25,28)
InChIKeyIAOUMCSPSJDNDT-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.92
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide (PubChem CID 56582738) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
PubChem CID56582738
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C21H22F3N3O3/c1-26(2)16-8-7-14(21(22,23)24)13-15(16)25-19(28)9-10-20(29)27-11-12-30-18-6-4-3-5-17(18)27/h3-8,13H,9-12H2,1-2H3,(H,25,28)
InChIKeyIAOUMCSPSJDNDT-UHFFFAOYSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559614
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
2-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4,5-dimethoxy-N,N-dimethylbenzamide
CID 56563553
3-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 56562974
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 112766856
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxydibenzofuran-3-yl)-4-oxobutanamide
CID 56559845
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-4-oxobutanamide
CID 56583111

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide (CID 56582738) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide?
The InChIKey is IAOUMCSPSJDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-26(2)16-8-7-14(21(22,23)24)13-15(16)25-19(28)9-10-20(29)27-11-12-30-18-6-4-3-5-17(18)27/h3-8,13H,9-12H2,1-2H3,(H,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide has a molecular weight of 421.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 56582738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).