N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide

C23H16F3N3O6 — CID 21483142

IUPACN-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide
SMILESCOc1ccc(C(C#N)c2ccc(NC(=O)c3c(O)ccc([N+](=O)[O-])c3O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O6/c1-35-14-5-2-12(3-6-14)16(11-27)15-7-4-13(10-17(15)23(24,25)26)28-22(32)20-19(30)9-8-18(21(20)31)29(33)34/h2-10,16,30-31H,1H3,(H,28,32)
InChIKeyLEBVVTZHVZERII-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.94
Rot. Bonds6

About N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide

N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide (PubChem CID 21483142) has the molecular formula C23H16F3N3O6 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide
PubChem CID21483142
Molecular FormulaC23H16F3N3O6
Molecular Weight487.39 g/mol
Exact Mass487.10
IUPAC NameN-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide
SMILESCOc1ccc(C(C#N)c2ccc(NC(=O)c3c(O)ccc([N+](=O)[O-])c3O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H16F3N3O6/c1-35-14-5-2-12(3-6-14)16(11-27)15-7-4-13(10-17(15)23(24,25)26)28-22(32)20-19(30)9-8-18(21(20)31)29(33)34/h2-10,16,30-31H,1H3,(H,28,32)
InChIKeyLEBVVTZHVZERII-UHFFFAOYSA-N
XLogP4.94
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483197
3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483199
3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483117
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
N-[4-[cyano-(4-methylphenyl)methyl]phenyl]-2,6-dihydroxybenzamide
CID 21483159
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 17013766
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide?
The IUPAC name of N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide (CID 21483142) is N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide?
The canonical SMILES for N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide is COc1ccc(C(C#N)c2ccc(NC(=O)c3c(O)ccc([N+](=O)[O-])c3O)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide?
The InChIKey is LEBVVTZHVZERII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O6/c1-35-14-5-2-12(3-6-14)16(11-27)15-7-4-13(10-17(15)23(24,25)26)28-22(32)20-19(30)9-8-18(21(20)31)29(33)34/h2-10,16,30-31H,1H3,(H,28,32).
What are the key properties of N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide?
N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide has a molecular weight of 487.39 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide is sourced from PubChem (CID 21483142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).