N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide

C23H18F3N3O3 — CID 126544300

IUPACN-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)22(32)28-27-20(30)17-13-11-16(12-14-17)15-29(19-9-5-2-6-10-19)21(31)18-7-3-1-4-8-18/h1-14H,15H2,(H,27,30)(H,28,32)
InChIKeyWCMJQDQWZBWGTM-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.86
Rot. Bonds5

About N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide

N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide (PubChem CID 126544300) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
PubChem CID126544300
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC NameN-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18F3N3O3/c24-23(25,26)22(32)28-27-20(30)17-13-11-16(12-14-17)15-29(19-9-5-2-6-10-19)21(31)18-7-3-1-4-8-18/h1-14H,15H2,(H,27,30)(H,28,32)
InChIKeyWCMJQDQWZBWGTM-UHFFFAOYSA-N
XLogP3.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
CID 134584626
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 134568607
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 126544270
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
N-benzyl-4-bromo-N-phenylbenzamide
CID 15817231
[4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamic acid
CID 134584304
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
4-N-benzyl-1-N-butan-2-yl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109044170
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
N-(2-methoxyphenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894116
N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]benzamide
CID 46046401
3-benzyl-1-[[4-(hydrazinecarbonyl)phenyl]methyl]-1-phenylurea
CID 140895002

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide?
The IUPAC name of N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide (CID 126544300) is N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CN(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide?
The InChIKey is WCMJQDQWZBWGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c24-23(25,26)22(32)28-27-20(30)17-13-11-16(12-14-17)15-29(19-9-5-2-6-10-19)21(31)18-7-3-1-4-8-18/h1-14H,15H2,(H,27,30)(H,28,32).
What are the key properties of N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide?
N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide has a molecular weight of 441.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 126544300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).