3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid

C28H35F3N2O3 — CID 87260634

IUPAC3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC/C=N/OC(c1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-19-16-21(10-11-23(19)18-32-15-14-26(34)35)27(36-33-4-2)22-12-13-24(20-8-6-5-7-9-20)25(17-22)28(29,30)31/h4,10-13,16-17,20,27,32H,3,5-9,14-15,18H2,1-2H3,(H,34,35)/b33-4+
InChIKeyCKPMLQHEBOBHIS-CCTIHRSFSA-N
MW504.59 g/mol
LogP6.99
Rot. Bonds11

About 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid

3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid (PubChem CID 87260634) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
PubChem CID87260634
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC/C=N/OC(c1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N2O3/c1-3-19-16-21(10-11-23(19)18-32-15-14-26(34)35)27(36-33-4-2)22-12-13-24(20-8-6-5-7-9-20)25(17-22)28(29,30)31/h4,10-13,16-17,20,27,32H,3,5-9,14-15,18H2,1-2H3,(H,34,35)/b33-4+
InChIKeyCKPMLQHEBOBHIS-CCTIHRSFSA-N
XLogP6.99
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.99
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-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]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

Related Compounds

3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
CID 89097102
CID 89097102
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-6-yl]methylamino]propanoic acid
CID 59773045
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 151744328
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91611620
tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate
CID 87710778
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid (CID 87260634) is 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid is C/C=N/OC(c1ccc(CNCCC(=O)O)c(CC)c1)c1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
The InChIKey is CKPMLQHEBOBHIS-CCTIHRSFSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-3-19-16-21(10-11-23(19)18-32-15-14-26(34)35)27(36-33-4-2)22-12-13-24(20-8-6-5-7-9-20)25(17-22)28(29,30)31/h4,10-13,16-17,20,27,32H,3,5-9,14-15,18H2,1-2H3,(H,34,35)/b33-4+.
What are the key properties of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid?
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 87260634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).