N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C22H15F3N2O3 — CID 54467924

IUPACN-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C=C[N+](=O)[O-])c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)17-10-8-16(9-11-17)19-6-1-2-7-20(19)21(28)26-18-5-3-4-15(14-18)12-13-27(29)30/h1-14H,(H,26,28)
InChIKeyXGGVJPHZUPWFME-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.87
Rot. Bonds5

About N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 54467924) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID54467924
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC NameN-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C=C[N+](=O)[O-])c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)17-10-8-16(9-11-17)19-6-1-2-7-20(19)21(28)26-18-5-3-4-15(14-18)12-13-27(29)30/h1-14H,(H,26,28)
InChIKeyXGGVJPHZUPWFME-UHFFFAOYSA-N
XLogP5.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
2-[4-(trifluoromethyl)phenyl]-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3249921
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493
N-(1-acetyl-2,3-dihydro-1H-isoindol-5-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944299
2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69474826
3-[[2-[3-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
CID 151250225
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
N-[3-[[4-(phenylsulfamoyl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144706
2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
CID 70144080
N-[3-[[4-[(4-methylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70145257
sodium 1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylate
CID 68952931

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 54467924) is N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C=C[N+](=O)[O-])c1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XGGVJPHZUPWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)17-10-8-16(9-11-17)19-6-1-2-7-20(19)21(28)26-18-5-3-4-15(14-18)12-13-27(29)30/h1-14H,(H,26,28).
What are the key properties of N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 412.37 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54467924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).