3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid

C24H19F3N2O4 — CID 118725347

IUPAC3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)17-11-9-16(10-12-17)22(32)29-20-7-2-1-6-19(20)23(33)28-18-5-3-4-15(14-18)8-13-21(30)31/h1-7,9-12,14H,8,13H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyXDZNFDLKOADAIR-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.23
Rot. Bonds7

About 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid

3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid (PubChem CID 118725347) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid
PubChem CID118725347
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)17-11-9-16(10-12-17)22(32)29-20-7-2-1-6-19(20)23(33)28-18-5-3-4-15(14-18)8-13-21(30)31/h1-7,9-12,14H,8,13H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyXDZNFDLKOADAIR-UHFFFAOYSA-N
XLogP5.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid (CID 118725347) is 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid?
The InChIKey is XDZNFDLKOADAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c25-24(26,27)17-11-9-16(10-12-17)22(32)29-20-7-2-1-6-19(20)23(33)28-18-5-3-4-15(14-18)8-13-21(30)31/h1-7,9-12,14H,8,13H2,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid?
3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid has a molecular weight of 456.42 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 118725347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).