9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C31H40F3NO3 — CID 90051420

About 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90051420) has the molecular formula C31H40F3NO3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• PubChem CID: 90051420
• Molecular Formula: C31H40F3NO3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
• SMILES: CCC1CCC(Oc2ccc3cc([C@@H](CC)N4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C31H40F3NO3/c1-3-19-8-12-25(13-9-19)38-28-15-11-20-16-21(10-14-26(20)29(28)31(32,33)34)27(4-2)35-23-6-5-7-24(35)18-22(17-23)30(36)37/h10-11,14-16,19,22-25,27H,3-9,12-13,17-18H2,1-2H3,(H,36,37)/t19?,22?,23?,24?,25?,27-/m1/s1
• InChIKey: SHKZDMYHNRONJP-PNMIGMIOSA-N
• XLogP: 8.38
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The IUPAC name of 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90051420) is 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

What is the SMILES notation for 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The canonical SMILES for 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CCC1CCC(Oc2ccc3cc([C@@H](CC)N4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.

What is the InChIKey of 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

The InChIKey is SHKZDMYHNRONJP-PNMIGMIOSA-N. The full InChI is InChI=1S/C31H40F3NO3/c1-3-19-8-12-25(13-9-19)38-28-15-11-20-16-21(10-14-26(20)29(28)31(32,33)34)27(4-2)35-23-6-5-7-24(35)18-22(17-23)30(36)37/h10-11,14-16,19,22-25,27H,3-9,12-13,17-18H2,1-2H3,(H,36,37)/t19?,22?,23?,24?,25?,27-/m1/s1.

What are the key properties of 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?

9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90051420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).