3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid

C28H33F3N2O3 — CID 169061005

About 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid

3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid (PubChem CID 169061005) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
• PubChem CID: 169061005
• Molecular Formula: C28H33F3N2O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
• SMILES: C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc2c(c1)CC(NCCC(=O)O)C2
• InChI: InChI=1S/C28H33F3N2O3/c1-18(21-8-9-22-15-24(16-23(22)14-21)32-12-11-27(34)35)33-36-17-19-7-10-25(20-5-3-2-4-6-20)26(13-19)28(29,30)31/h7-10,13-14,20,24,32H,2-6,11-12,15-17H2,1H3,(H,34,35)/b33-18+
• InChIKey: XNPPTFJRKLXXTA-DPNNOFEESA-N
• XLogP: 6.23
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid (CID 169061005) is 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc2c(c1)CC(NCCC(=O)O)C2.

What is the InChIKey of 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid?

The InChIKey is XNPPTFJRKLXXTA-DPNNOFEESA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-18(21-8-9-22-15-24(16-23(22)14-21)32-12-11-27(34)35)33-36-17-19-7-10-25(20-5-3-2-4-6-20)26(13-19)28(29,30)31/h7-10,13-14,20,24,32H,2-6,11-12,15-17H2,1H3,(H,34,35)/b33-18+.

What are the key properties of 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid?

3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid has a molecular weight of 502.58 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid is sourced from PubChem (CID 169061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).