5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid

C23H17F3N2O4 — CID 10275124

IUPAC5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H17F3N2O4/c1-13(29)27-18-4-2-3-15(11-18)16-7-10-20(19(12-16)22(31)32)28-21(30)14-5-8-17(9-6-14)23(24,25)26/h2-12H,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyOACAVHSKFDVGPT-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.28
Rot. Bonds5

About 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid

5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 10275124) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID10275124
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H17F3N2O4/c1-13(29)27-18-4-2-3-15(11-18)16-7-10-20(19(12-16)22(31)32)28-21(30)14-5-8-17(9-6-14)23(24,25)26/h2-12H,1H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyOACAVHSKFDVGPT-UHFFFAOYSA-N
XLogP5.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
5-(3-acetamidophenyl)-2-hydroxybenzoic acid
CID 10978560
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
2-acetamido-5-phenylbenzoic acid
CID 70700127
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
3-(4-carbamoylphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 151068564
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 10275124) is 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is CC(=O)Nc1cccc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is OACAVHSKFDVGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-13(29)27-18-4-2-3-15(11-18)16-7-10-20(19(12-16)22(31)32)28-21(30)14-5-8-17(9-6-14)23(24,25)26/h2-12H,1H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid?
5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 442.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 10275124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).