4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H19F3N4O5 — CID 42920163

IUPAC4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])Oc2ccccc21
InChIInChI=1S/C20H19F3N4O5/c1-12(28)26-11-18(32-17-5-3-2-4-15(17)26)19(29)25-9-8-24-14-7-6-13(20(21,22)23)10-16(14)27(30)31/h2-7,10,18,24H,8-9,11H2,1H3,(H,25,29)
InChIKeyDFAVMSUDRZHJPT-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.96
Rot. Bonds6

About 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42920163) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42920163
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])Oc2ccccc21
InChIInChI=1S/C20H19F3N4O5/c1-12(28)26-11-18(32-17-5-3-2-4-15(17)26)19(29)25-9-8-24-14-7-6-13(20(21,22)23)10-16(14)27(30)31/h2-7,10,18,24H,8-9,11H2,1H3,(H,25,29)
InChIKeyDFAVMSUDRZHJPT-UHFFFAOYSA-N
XLogP2.96
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3934566
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42920163) is 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DFAVMSUDRZHJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-12(28)26-11-18(32-17-5-3-2-4-15(17)26)19(29)25-9-8-24-14-7-6-13(20(21,22)23)10-16(14)27(30)31/h2-7,10,18,24H,8-9,11H2,1H3,(H,25,29).
What are the key properties of 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42920163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).