3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid

C28H35F3N2O3 — CID 11397995

IUPAC3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C28H35F3N2O3/c1-3-21-16-23(10-11-24(21)17-32-14-13-27(34)35)19(2)33-36-18-20-9-12-25(22-7-5-4-6-8-22)26(15-20)28(29,30)31/h9-12,15-16,22,32H,3-8,13-14,17-18H2,1-2H3,(H,34,35)/b33-19+
InChIKeyWKUPACYIFYSYLA-HNSNBQBZSA-N
MW504.59 g/mol
LogP6.82
Rot. Bonds11

About 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid

3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid (PubChem CID 11397995) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid
PubChem CID11397995
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C28H35F3N2O3/c1-3-21-16-23(10-11-24(21)17-32-14-13-27(34)35)19(2)33-36-18-20-9-12-25(22-7-5-4-6-8-22)26(15-20)28(29,30)31/h9-12,15-16,22,32H,3-8,13-14,17-18H2,1-2H3,(H,34,35)/b33-19+
InChIKeyWKUPACYIFYSYLA-HNSNBQBZSA-N
XLogP6.82
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 ≤ 56.82
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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Related Compounds

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3-[[2-bromo-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
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3-[[4-[(E)-N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
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3-[[2-chloro-4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570463
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-cyclopropylphenyl]methylamino]propanoic acid
CID 57570486
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570498
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
CID 59982944
3-[[4-[(E)-N-[[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 44625749
3-[[4-[(E)-C-methyl-N-[[4-(4-methylphenyl)-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 44625750
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 57570476
3-[[4-[(E)-N-[(3-fluoro-4-phenylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570479

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid (CID 11397995) is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O.
What is the InChIKey of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid?
The InChIKey is WKUPACYIFYSYLA-HNSNBQBZSA-N. The full InChI is InChI=1S/C28H35F3N2O3/c1-3-21-16-23(10-11-24(21)17-32-14-13-27(34)35)19(2)33-36-18-20-9-12-25(22-7-5-4-6-8-22)26(15-20)28(29,30)31/h9-12,15-16,22,32H,3-8,13-14,17-18H2,1-2H3,(H,34,35)/b33-19+.
What are the key properties of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid?
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 6.82, 11 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-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 11397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).