8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H31F3N2O3 — CID 90027491

About 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90027491) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 90027491
• Molecular Formula: C28H31F3N2O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C#N)c2c1)N1C2CCC1CC(C(=O)O)C2
• InChI: InChI=1S/C28H31F3N2O3/c1-16(33-21-7-8-22(33)13-19(12-21)27(34)35)18-3-2-17-4-11-26(25(15-32)24(17)14-18)36-23-9-5-20(6-10-23)28(29,30)31/h2-4,11,14,16,19-23H,5-10,12-13H2,1H3,(H,34,35)
• InChIKey: GPBKSEYFCHJEMH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90027491) is 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C#N)c2c1)N1C2CCC1CC(C(=O)O)C2.

What is the InChIKey of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is GPBKSEYFCHJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-16(33-21-7-8-22(33)13-19(12-21)27(34)35)18-3-2-17-4-11-26(25(15-32)24(17)14-18)36-23-9-5-20(6-10-23)28(29,30)31/h2-4,11,14,16,19-23H,5-10,12-13H2,1H3,(H,34,35).

What are the key properties of 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90027491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).