4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H14F3NO5 — CID 58874542

IUPAC4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C24H14F3NO5/c25-24(26,27)17-3-1-2-15(12-17)5-4-14-6-9-18(10-7-14)28-21(29)19-11-8-16(22(30)31)13-20(19)23(32)33/h1-3,6-13H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyCSRSCFCODIXNIW-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.75
Rot. Bonds4

About 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 58874542) has the molecular formula C24H14F3NO5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID58874542
Molecular FormulaC24H14F3NO5
Molecular Weight453.37 g/mol
Exact Mass453.08
IUPAC Name4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2)c(C(=O)O)c1
InChIInChI=1S/C24H14F3NO5/c25-24(26,27)17-3-1-2-15(12-17)5-4-14-6-9-18(10-7-14)28-21(29)19-11-8-16(22(30)31)13-20(19)23(32)33/h1-3,6-13H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyCSRSCFCODIXNIW-UHFFFAOYSA-N
XLogP4.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid
CID 58874718
2-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzoic acid
CID 71086455
(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 58874784
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 58874542) is 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc2)c(C(=O)O)c1.
What is the InChIKey of 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CSRSCFCODIXNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO5/c25-24(26,27)17-3-1-2-15(12-17)5-4-14-6-9-18(10-7-14)28-21(29)19-11-8-16(22(30)31)13-20(19)23(32)33/h1-3,6-13H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 453.37 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58874542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).