3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C20H19F4NO5 — CID 20777372

IUPAC3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19F4NO5/c1-29-16-7-4-13(9-17(19(27)28)30-11-20(22,23)24)8-15(16)18(26)25-10-12-2-5-14(21)6-3-12/h2-8,17H,9-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyQDUIPDWGAFUZRG-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.34
Rot. Bonds9

About 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 20777372) has the molecular formula C20H19F4NO5 and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID20777372
Molecular FormulaC20H19F4NO5
Molecular Weight429.37 g/mol
Exact Mass429.12
IUPAC Name3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
SMILESCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H19F4NO5/c1-29-16-7-4-13(9-17(19(27)28)30-11-20(22,23)24)8-15(16)18(26)25-10-12-2-5-14(21)6-3-12/h2-8,17H,9-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyQDUIPDWGAFUZRG-UHFFFAOYSA-N
XLogP3.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 20777372) is 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is COc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is QDUIPDWGAFUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO5/c1-29-16-7-4-13(9-17(19(27)28)30-11-20(22,23)24)8-15(16)18(26)25-10-12-2-5-14(21)6-3-12/h2-8,17H,9-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?
3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 429.37 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 20777372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).