3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid

C31H25F3N2O4 — CID 69428851

IUPAC3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C31H25F3N2O4/c32-22-11-9-20(10-12-22)19-36(14-13-29(37)38)31(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)30(39)35-18-21-15-23(33)17-24(34)16-21/h1-12,15-17H,13-14,18-19H2,(H,35,39)(H,37,38)
InChIKeyOKESYVSKTHWQEB-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.82
Rot. Bonds10

About 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 69428851) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID69428851
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C31H25F3N2O4/c32-22-11-9-20(10-12-22)19-36(14-13-29(37)38)31(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)30(39)35-18-21-15-23(33)17-24(34)16-21/h1-12,15-17H,13-14,18-19H2,(H,35,39)(H,37,38)
InChIKeyOKESYVSKTHWQEB-UHFFFAOYSA-N
XLogP5.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]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-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 69428851) is 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is OKESYVSKTHWQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c32-22-11-9-20(10-12-22)19-36(14-13-29(37)38)31(40)28-8-4-2-6-26(28)25-5-1-3-7-27(25)30(39)35-18-21-15-23(33)17-24(34)16-21/h1-12,15-17H,13-14,18-19H2,(H,35,39)(H,37,38).
What are the key properties of 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 546.55 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 69428851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).