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

C21H14F3NO3 — CID 10691466

IUPAC3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H14F3NO3/c22-21(23,24)18-7-5-13(6-8-18)12-1-3-14(4-2-12)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)
InChIKeyVALODBNNMHVQKP-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.84
Rot. Bonds4

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

3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid (PubChem CID 10691466) has the molecular formula C21H14F3NO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
PubChem CID10691466
Molecular FormulaC21H14F3NO3
Molecular Weight385.34 g/mol
Exact Mass385.09
IUPAC Name3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C21H14F3NO3/c22-21(23,24)18-7-5-13(6-8-18)12-1-3-14(4-2-12)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28)
InChIKeyVALODBNNMHVQKP-UHFFFAOYSA-N
XLogP4.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
CID 5287459
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
8-Carbamoylnaphthalene-1-carboxylic acid
CID 2777172
3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic Acid
CID 10687946
3-[3-(4-Tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
CID 10690749
3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic Acid
CID 10830342
2-[3-(5-Benzyl-2-carbamoylphenyl)phenyl]acetic acid
CID 141721987
4-[3-(5-Benzyl-2-carbamoylphenyl)phenyl]butanoic acid
CID 141721988
3-(5-Benzyl-2-carbamoylphenyl)benzoic acid
CID 141721991
3-Carbamoyl-5-{3-[4-(trifluoromethyl)phenyl]phenyl}benzoic acid
CID 10643787
3-Carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid
CID 23647298
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The IUPAC name of 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid (CID 10691466) is 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid is NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The InChIKey is VALODBNNMHVQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3/c22-21(23,24)18-7-5-13(6-8-18)12-1-3-14(4-2-12)15-9-16(19(25)26)11-17(10-15)20(27)28/h1-11H,(H2,25,26)(H,27,28).
What are the key properties of 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid has a molecular weight of 385.34 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 10691466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).