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

C29H35F3N2O4 — CID 169061126

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

4-[[5-[(E)-N-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid (PubChem CID 169061126) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[[5-[(E)-N-[[4-cyclopentyloxy-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-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid
• PubChem CID: 169061126
• Molecular Formula: C29H35F3N2O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 4-[[5-[(E)-N-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid
• SMILES: C/C(=N\OCc1ccc(OC2CCCC2)c(C(F)(F)F)c1)c1cccc2c1CCCC2NCCCC(=O)O
• InChI: InChI=1S/C29H35F3N2O4/c1-19(22-9-4-11-24-23(22)10-5-12-26(24)33-16-6-13-28(35)36)34-37-18-20-14-15-27(25(17-20)29(30,31)32)38-21-7-2-3-8-21/h4,9,11,14-15,17,21,26,33H,2-3,5-8,10,12-13,16,18H2,1H3,(H,35,36)/b34-19+
• InChIKey: ZACGWUJOQLWPDR-ALQBTCKLSA-N
• XLogP: 6.80
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-cyclopentyloxy-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-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid (CID 169061126) is 4-[[5-[(E)-N-[[4-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid is C/C(=N\OCc1ccc(OC2CCCC2)c(C(F)(F)F)c1)c1cccc2c1CCCC2NCCCC(=O)O.

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

The InChIKey is ZACGWUJOQLWPDR-ALQBTCKLSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-19(22-9-4-11-24-23(22)10-5-12-26(24)33-16-6-13-28(35)36)34-37-18-20-14-15-27(25(17-20)29(30,31)32)38-21-7-2-3-8-21/h4,9,11,14-15,17,21,26,33H,2-3,5-8,10,12-13,16,18H2,1H3,(H,35,36)/b34-19+.

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

4-[[5-[(E)-N-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid has a molecular weight of 532.60 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-N-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid is sourced from PubChem (CID 169061126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).