3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid

C28H33F3N2O3 — CID 11214246

IUPAC3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)/C(=N/OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-12-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-11-9-19(15-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26+
InChIKeyQISJQXRTXOCJEA-MHTZHOPKSA-N
MW502.58 g/mol
LogP6.57
Rot. Bonds9

About 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid

3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid (PubChem CID 11214246) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid
PubChem CID11214246
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)/C(=N/OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)CCC2
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-12-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-11-9-19(15-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26+
InChIKeyQISJQXRTXOCJEA-MHTZHOPKSA-N
XLogP6.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.57
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-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]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-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid (CID 11214246) is 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2c(c1)/C(=N/OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)CCC2.
What is the InChIKey of 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid?
The InChIKey is QISJQXRTXOCJEA-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-12-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-11-9-19(15-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26+.
What are the key properties of 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid?
3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid has a molecular weight of 502.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 11214246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).