methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

C31H40F3NO3 — CID 118235923

About methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 118235923) has the molecular formula C31H40F3NO3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 118235923
• Molecular Formula: C31H40F3NO3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)OC)C5)ccc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C31H40F3NO3/c1-4-20-8-12-26(13-9-20)38-28-15-11-22-16-21(10-14-27(22)29(28)31(32,33)34)19(2)35-24-6-5-7-25(35)18-23(17-24)30(36)37-3/h10-11,14-16,19-20,23-26H,4-9,12-13,17-18H2,1-3H3
• InChIKey: FKVGGZYDYJWQJW-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 118235923) is methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is CCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)OC)C5)ccc3c2C(F)(F)F)CC1.

What is the InChIKey of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is FKVGGZYDYJWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3NO3/c1-4-20-8-12-26(13-9-20)38-28-15-11-22-16-21(10-14-27(22)29(28)31(32,33)34)19(2)35-24-6-5-7-25(35)18-23(17-24)30(36)37-3/h10-11,14-16,19-20,23-26H,4-9,12-13,17-18H2,1-3H3.

What are the key properties of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?

methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 118235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).