3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid

C26H25F3N2O3 — CID 91077017

IUPAC3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H25F3N2O3/c1-18(21-10-7-19(8-11-21)16-30-14-13-25(32)33)31-34-17-20-9-12-23(22-5-3-2-4-6-22)24(15-20)26(27,28)29/h2-12,15,30-31H,1,13-14,16-17H2,(H,32,33)
InChIKeyJILUMAYBENLMMR-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.63
Rot. Bonds11

About 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid

3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 91077017) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
PubChem CID91077017
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C26H25F3N2O3/c1-18(21-10-7-19(8-11-21)16-30-14-13-25(32)33)31-34-17-20-9-12-23(22-5-3-2-4-6-22)24(15-20)26(27,28)29/h2-12,15,30-31H,1,13-14,16-17H2,(H,32,33)
InChIKeyJILUMAYBENLMMR-UHFFFAOYSA-N
XLogP5.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid (CID 91077017) is 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid is C=C(NOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is JILUMAYBENLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-18(21-10-7-19(8-11-21)16-30-14-13-25(32)33)31-34-17-20-9-12-23(22-5-3-2-4-6-22)24(15-20)26(27,28)29/h2-12,15,30-31H,1,13-14,16-17H2,(H,32,33).
What are the key properties of 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid?
3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 470.49 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 91077017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).