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

C23H18BrCl3N2O2 — CID 3951281

IUPACN-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H18BrCl3N2O2/c24-18-12-10-17(11-13-18)15-29(22(31)23(25,26)27)20-9-5-4-8-19(20)21(30)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30)
InChIKeyPICHBDUYVOZWTN-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.28
Rot. Bonds6

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

N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide (PubChem CID 3951281) has the molecular formula C23H18BrCl3N2O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide
PubChem CID3951281
Molecular FormulaC23H18BrCl3N2O2
Molecular Weight540.67 g/mol
Exact Mass537.96
IUPAC NameN-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide
SMILESO=C(NCc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C23H18BrCl3N2O2/c24-18-12-10-17(11-13-18)15-29(22(31)23(25,26)27)20-9-5-4-8-19(20)21(30)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30)
InChIKeyPICHBDUYVOZWTN-UHFFFAOYSA-N
XLogP6.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.28
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

2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]-N-phenylbenzamide
CID 5181300
N-benzyl-2-[[2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]benzoyl]amino]benzamide
CID 4022125
N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019
N-(4-bromophenyl)-2-[(4-bromophenyl)methyl-(2-methoxybenzoyl)amino]benzamide
CID 3633923
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-[(4-bromophenyl)methyl]-3-chloro-2-methylbenzamide
CID 107096897
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-phenylurea
CID 108902393
2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]-N-(2,4-dimethylphenyl)benzamide
CID 3550753
N-benzyl-2-(4-bromophenyl)-N-phenylacetamide
CID 18281131
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide?
The IUPAC name of N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide (CID 3951281) is N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide.
What is the SMILES notation for N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide?
The canonical SMILES for N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide is O=C(NCc1ccccc1)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide?
The InChIKey is PICHBDUYVOZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrCl3N2O2/c24-18-12-10-17(11-13-18)15-29(22(31)23(25,26)27)20-9-5-4-8-19(20)21(30)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,30).
What are the key properties of N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide?
N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide has a molecular weight of 540.67 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-bromophenyl)methyl-(2,2,2-trichloroacetyl)amino]benzamide is sourced from PubChem (CID 3951281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).