2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid

C24H26F3NO4 — CID 68631121

IUPAC2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(F)(F)F)c(C(C)C(=O)O)cc1-c1ccccc1CNCCC(=O)C1CC1
InChIInChI=1S/C24H26F3NO4/c1-14(23(30)31)18-11-19(22(32-2)12-20(18)24(25,26)27)17-6-4-3-5-16(17)13-28-10-9-21(29)15-7-8-15/h3-6,11-12,14-15,28H,7-10,13H2,1-2H3,(H,30,31)
InChIKeyRJBOSGZTIYJUBR-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.03
Rot. Bonds10

About 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid

2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 68631121) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID68631121
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1cc(C(F)(F)F)c(C(C)C(=O)O)cc1-c1ccccc1CNCCC(=O)C1CC1
InChIInChI=1S/C24H26F3NO4/c1-14(23(30)31)18-11-19(22(32-2)12-20(18)24(25,26)27)17-6-4-3-5-16(17)13-28-10-9-21(29)15-7-8-15/h3-6,11-12,14-15,28H,7-10,13H2,1-2H3,(H,30,31)
InChIKeyRJBOSGZTIYJUBR-UHFFFAOYSA-N
XLogP5.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]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 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid (CID 68631121) is 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid is COc1cc(C(F)(F)F)c(C(C)C(=O)O)cc1-c1ccccc1CNCCC(=O)C1CC1.
What is the InChIKey of 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is RJBOSGZTIYJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-14(23(30)31)18-11-19(22(32-2)12-20(18)24(25,26)27)17-6-4-3-5-16(17)13-28-10-9-21(29)15-7-8-15/h3-6,11-12,14-15,28H,7-10,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid?
2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 449.47 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]phenyl]-4-methoxy-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 68631121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).