3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid

C26H24F4N2O3 — CID 44625749

IUPAC3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H24F4N2O3/c1-17(20-5-2-18(3-6-20)15-31-13-12-25(33)34)32-35-16-19-4-11-23(24(14-19)26(28,29)30)21-7-9-22(27)10-8-21/h2-11,14,31H,12-13,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyWHVIRHWAJRUOKN-VTNSRFBWSA-N
MW488.48 g/mol
LogP6.02
Rot. Bonds10

About 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid

3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (PubChem CID 44625749) has the molecular formula C26H24F4N2O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
PubChem CID44625749
Molecular FormulaC26H24F4N2O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H24F4N2O3/c1-17(20-5-2-18(3-6-20)15-31-13-12-25(33)34)32-35-16-19-4-11-23(24(14-19)26(28,29)30)21-7-9-22(27)10-8-21/h2-11,14,31H,12-13,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyWHVIRHWAJRUOKN-VTNSRFBWSA-N
XLogP6.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.02
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)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid (CID 44625749) is 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
The InChIKey is WHVIRHWAJRUOKN-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H24F4N2O3/c1-17(20-5-2-18(3-6-20)15-31-13-12-25(33)34)32-35-16-19-4-11-23(24(14-19)26(28,29)30)21-7-9-22(27)10-8-21/h2-11,14,31H,12-13,15-16H2,1H3,(H,33,34)/b32-17+.
What are the key properties of 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid?
3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid has a molecular weight of 488.48 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 44625749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).