3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

C26H25F3N2O3 — CID 11259949

IUPAC3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N/OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H25F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-13,30H,14-17H2,1H3,(H,32,33)/b31-18-
InChIKeyCKDFQKSIBXIBKX-MNBJERMJSA-N
MW470.49 g/mol
LogP5.88
Rot. Bonds10

About 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 11259949) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID11259949
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N/OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H25F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-13,30H,14-17H2,1H3,(H,32,33)/b31-18-
InChIKeyCKDFQKSIBXIBKX-MNBJERMJSA-N
XLogP5.88
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]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-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (CID 11259949) is 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N/OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is CKDFQKSIBXIBKX-MNBJERMJSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-18(21-6-2-19(3-7-21)16-30-15-14-25(32)33)31-34-17-20-4-8-22(9-5-20)23-10-12-24(13-11-23)26(27,28)29/h2-13,30H,14-17H2,1H3,(H,32,33)/b31-18-.
What are the key properties of 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 470.49 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 11259949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).