3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

C22H15F3N2O4 — CID 139392279

IUPAC3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESNC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)17-5-7-18(8-6-17)27-20(29)15-9-14(10-16(11-15)21(30)31)12-1-3-13(4-2-12)19(26)28/h1-11H,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyVZYVMIVSGKLRLJ-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.42
Rot. Bonds5

About 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 139392279) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
PubChem CID139392279
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESNC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C22H15F3N2O4/c23-22(24,25)17-5-7-18(8-6-17)27-20(29)15-9-14(10-16(11-15)21(30)31)12-1-3-13(4-2-12)19(26)28/h1-11H,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyVZYVMIVSGKLRLJ-UHFFFAOYSA-N
XLogP4.42
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-carbamoylphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 151068564
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11623295
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
5-(3-acetamidophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 10275124
4-N-(4-acetamidophenyl)benzene-1,4-dicarboxamide
CID 27648779

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (CID 139392279) is 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is VZYVMIVSGKLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c23-22(24,25)17-5-7-18(8-6-17)27-20(29)15-9-14(10-16(11-15)21(30)31)12-1-3-13(4-2-12)19(26)28/h1-11H,(H2,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 428.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 139392279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).