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

C26H30F4N2O3 — CID 59982944

IUPAC3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1
InChIInChI=1S/C26H30F4N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyAQEUVBJFUGACMQ-VTNSRFBWSA-N
MW494.53 g/mol
LogP6.40
Rot. Bonds10

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

3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid (PubChem CID 59982944) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
PubChem CID59982944
Molecular FormulaC26H30F4N2O3
Molecular Weight494.53 g/mol
Exact Mass494.22
IUPAC Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1
InChIInChI=1S/C26H30F4N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyAQEUVBJFUGACMQ-VTNSRFBWSA-N
XLogP6.40
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.40
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-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid (CID 59982944) is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1.
What is the InChIKey of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid?
The InChIKey is AQEUVBJFUGACMQ-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+.
What are the key properties of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid?
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid has a molecular weight of 494.53 g/mol, XLogP of 6.40, 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-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid is sourced from PubChem (CID 59982944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).