(E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol

C31H39F4NO2 — CID 144562264

About (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol

(E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol (PubChem CID 144562264) has the molecular formula C31H39F4NO2 and a molecular weight of 533.65 g/mol. Its IUPAC name is (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol.

Molecular Properties

• Compound Name: (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol
• PubChem CID: 144562264
• Molecular Formula: C31H39F4NO2
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.29
• IUPAC Name: (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol
• SMILES: CC/C=C(/O)C1CC2CCCC(C1)N2Cc1cc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc2cc1F
• InChI: InChI=1S/C31H39F4NO2/c1-3-5-28(37)21-14-23-6-4-7-24(15-21)36(23)18-22-16-26-20(17-27(22)32)10-13-29(30(26)31(33,34)35)38-25-11-8-19(2)9-12-25/h5,10,13,16-17,19,21,23-25,37H,3-4,6-9,11-12,14-15,18H2,1-2H3/b28-5+
• InChIKey: HVEURWHTZRUBTD-RSLIBCCBSA-N
• XLogP: 8.94
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol?

The IUPAC name of (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol (CID 144562264) is (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol.

What is the SMILES notation for (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol?

The canonical SMILES for (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol is CC/C=C(/O)C1CC2CCCC(C1)N2Cc1cc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc2cc1F.

What is the InChIKey of (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol?

The InChIKey is HVEURWHTZRUBTD-RSLIBCCBSA-N. The full InChI is InChI=1S/C31H39F4NO2/c1-3-5-28(37)21-14-23-6-4-7-24(15-21)36(23)18-22-16-26-20(17-27(22)32)10-13-29(30(26)31(33,34)35)38-25-11-8-19(2)9-12-25/h5,10,13,16-17,19,21,23-25,37H,3-4,6-9,11-12,14-15,18H2,1-2H3/b28-5+.

What are the key properties of (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol?

(E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol has a molecular weight of 533.65 g/mol, XLogP of 8.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[9-[[3-fluoro-7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]but-1-en-1-ol is sourced from PubChem (CID 144562264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).