4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

C21H23F3N4O5 — CID 55349547

IUPAC4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H23F3N4O5/c1-4-33-15-8-5-13(6-9-15)19(29)25-18(12(2)3)20(30)27-26-16-10-7-14(21(22,23)24)11-17(16)28(31)32/h5-12,18,26H,4H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyDQOQKDRNICYSBF-UHFFFAOYSA-N
MW468.43 g/mol
LogP3.91
Rot. Bonds9

About 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 55349547) has the molecular formula C21H23F3N4O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID55349547
Molecular FormulaC21H23F3N4O5
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H23F3N4O5/c1-4-33-15-8-5-13(6-9-15)19(29)25-18(12(2)3)20(30)27-26-16-10-7-14(21(22,23)24)11-17(16)28(31)32/h5-12,18,26H,4H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyDQOQKDRNICYSBF-UHFFFAOYSA-N
XLogP3.91
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 7611527
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 55349547) is 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is DQOQKDRNICYSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5/c1-4-33-15-8-5-13(6-9-15)19(29)25-18(12(2)3)20(30)27-26-16-10-7-14(21(22,23)24)11-17(16)28(31)32/h5-12,18,26H,4H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 468.43 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55349547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).