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

C27H27F3N2O3 — CID 44625750

IUPAC3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccc(C)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O3/c1-18-3-8-23(9-4-18)24-12-7-21(15-25(24)27(28,29)30)17-35-32-19(2)22-10-5-20(6-11-22)16-31-14-13-26(33)34/h3-12,15,31H,13-14,16-17H2,1-2H3,(H,33,34)/b32-19+
InChIKeyWKAJFWLOWYVVFK-BIZUNTBRSA-N
MW484.52 g/mol
LogP6.19
Rot. Bonds10

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

3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 44625750) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID44625750
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccc(C)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O3/c1-18-3-8-23(9-4-18)24-12-7-21(15-25(24)27(28,29)30)17-35-32-19(2)22-10-5-20(6-11-22)16-31-14-13-26(33)34/h3-12,15,31H,13-14,16-17H2,1-2H3,(H,33,34)/b32-19+
InChIKeyWKAJFWLOWYVVFK-BIZUNTBRSA-N
XLogP6.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid (CID 44625750) is 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(-c2ccc(C)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is WKAJFWLOWYVVFK-BIZUNTBRSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-18-3-8-23(9-4-18)24-12-7-21(15-25(24)27(28,29)30)17-35-32-19(2)22-10-5-20(6-11-22)16-31-14-13-26(33)34/h3-12,15,31H,13-14,16-17H2,1-2H3,(H,33,34)/b32-19+.
What are the key properties of 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 484.52 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 44625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).