[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate

C18H15F3N2O5 — CID 67361230

IUPAC[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O5/c1-10-3-4-12(7-16(10)23(26)27)17(25)22-14-6-5-13(9-28-11(2)24)15(8-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyDWASLGYBSZLCAX-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.24
Rot. Bonds5

About [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate

[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 67361230) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
PubChem CID67361230
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O5/c1-10-3-4-12(7-16(10)23(26)27)17(25)22-14-6-5-13(9-28-11(2)24)15(8-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyDWASLGYBSZLCAX-UHFFFAOYSA-N
XLogP4.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate (CID 67361230) is [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C(F)(F)F.
What is the InChIKey of [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is DWASLGYBSZLCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-10-3-4-12(7-16(10)23(26)27)17(25)22-14-6-5-13(9-28-11(2)24)15(8-14)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,25).
What are the key properties of [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate?
[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 396.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 67361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).