4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid

C30H37F3N2O3 — CID 169061049

About 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid

4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid (PubChem CID 169061049) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid
• PubChem CID: 169061049
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid
• SMILES: C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1cccc2c1CCCC2NCCCC(=O)O
• InChI: InChI=1S/C30H37F3N2O3/c1-20(23-10-5-12-26-25(23)11-6-13-28(26)34-17-7-14-29(36)37)35-38-19-21-15-16-24(22-8-3-2-4-9-22)27(18-21)30(31,32)33/h5,10,12,15-16,18,22,28,34H,2-4,6-9,11,13-14,17,19H2,1H3,(H,36,37)/b35-20+
• InChIKey: MJTUTBSYZYVRQW-JEPNHJGPSA-N
• XLogP: 7.53
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid (CID 169061049) is 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid.

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

The canonical SMILES for 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1cccc2c1CCCC2NCCCC(=O)O.

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

The InChIKey is MJTUTBSYZYVRQW-JEPNHJGPSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-20(23-10-5-12-26-25(23)11-6-13-28(26)34-17-7-14-29(36)37)35-38-19-21-15-16-24(22-8-3-2-4-9-22)27(18-21)30(31,32)33/h5,10,12,15-16,18,22,28,34H,2-4,6-9,11,13-14,17,19H2,1H3,(H,36,37)/b35-20+.

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

4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid has a molecular weight of 530.63 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid is sourced from PubChem (CID 169061049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).