3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H20F3N3O2 — CID 54795446

IUPAC3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ccccc1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)17-7-4-9-19(14-17)29-22(31)16-6-3-8-18(13-16)28-21(30)12-11-15-5-1-2-10-20(15)27/h1-10,13-14H,11-12,27H2,(H,28,30)(H,29,31)
InChIKeyKOHGVQLABJNNLN-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.11
Rot. Bonds6

About 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54795446) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54795446
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ccccc1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)17-7-4-9-19(14-17)29-22(31)16-6-3-8-18(13-16)28-21(30)12-11-15-5-1-2-10-20(15)27/h1-10,13-14H,11-12,27H2,(H,28,30)(H,29,31)
InChIKeyKOHGVQLABJNNLN-UHFFFAOYSA-N
XLogP5.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-(3-pyridin-2-ylpropanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60601250
3-[[2-(2-chlorophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18289509
3-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
4-[3-(4-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795283
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-[3-(2-aminophenyl)propanoylamino]-N-cyclohexylbenzamide
CID 54795525
3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2366241
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166420789

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54795446) is 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is Nc1ccccc1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KOHGVQLABJNNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)17-7-4-9-19(14-17)29-22(31)16-6-3-8-18(13-16)28-21(30)12-11-15-5-1-2-10-20(15)27/h1-10,13-14H,11-12,27H2,(H,28,30)(H,29,31).
What are the key properties of 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 427.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54795446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).