2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide

C22H16BrCl3N2O2 — CID 5181300

IUPAC2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H16BrCl3N2O2/c23-16-12-10-15(11-13-16)14-28(21(30)22(24,25)26)19-9-5-4-8-18(19)20(29)27-17-6-2-1-3-7-17/h1-13H,14H2,(H,27,29)
InChIKeyRAPPBFURIOTBNE-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.60
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide

2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide (PubChem CID 5181300) has the molecular formula C22H16BrCl3N2O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
PubChem CID5181300
Molecular FormulaC22H16BrCl3N2O2
Molecular Weight526.65 g/mol
Exact Mass523.95
IUPAC Name2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H16BrCl3N2O2/c23-16-12-10-15(11-13-16)14-28(21(30)22(24,25)26)19-9-5-4-8-18(19)20(29)27-17-6-2-1-3-7-17/h1-13H,14H2,(H,27,29)
InChIKeyRAPPBFURIOTBNE-UHFFFAOYSA-N
XLogP6.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide
CID 3951281
N-(4-bromophenyl)-2-[(4-bromophenyl)methyl-(2-methoxybenzoyl)amino]benzamide
CID 3633923
N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide
CID 4022125
2-[(1R)-2-(4-bromophenyl)-1-fluoroethyl]-N-phenylbenzamide
CID 139122982
2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]-N-(2,4-dimethylphenyl)benzamide
CID 3550753
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
1-[2-[(4-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 60699051
2-[methyl(methylsulfanyl)amino]-N-phenylbenzamide
CID 166075223
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226
4-bromo-2-chloro-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 55832366
4-[(N-(2-chloroacetyl)anilino)methyl]-N-phenylbenzamide
CID 171441081
2-hydroxy-N-phenylbenzamide
CID 157209959

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide (CID 5181300) is 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide?
The InChIKey is RAPPBFURIOTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl3N2O2/c23-16-12-10-15(11-13-16)14-28(21(30)22(24,25)26)19-9-5-4-8-18(19)20(29)27-17-6-2-1-3-7-17/h1-13H,14H2,(H,27,29).
What are the key properties of 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide?
2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide has a molecular weight of 526.65 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide is sourced from PubChem (CID 5181300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).