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

C28H31F3N2O3 — CID 90027493

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

8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90027493) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 90027493
• Molecular Formula: C28H31F3N2O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: N#Cc1c(OC2CCC(C(F)(F)F)CC2)ccc2ccc(CCN3C4CCC3CC(C(=O)O)C4)cc12
• InChI: InChI=1S/C28H31F3N2O3/c29-28(30,31)20-4-8-23(9-5-20)36-26-10-3-18-2-1-17(13-24(18)25(26)16-32)11-12-33-21-6-7-22(33)15-19(14-21)27(34)35/h1-3,10,13,19-23H,4-9,11-12,14-15H2,(H,34,35)
• InChIKey: DIGLHLKUQMTRTJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90027493) is 8-[2-[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-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is N#Cc1c(OC2CCC(C(F)(F)F)CC2)ccc2ccc(CCN3C4CCC3CC(C(=O)O)C4)cc12.

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

The InChIKey is DIGLHLKUQMTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c29-28(30,31)20-4-8-23(9-5-20)36-26-10-3-18-2-1-17(13-24(18)25(26)16-32)11-12-33-21-6-7-22(33)15-19(14-21)27(34)35/h1-3,10,13,19-23H,4-9,11-12,14-15H2,(H,34,35).

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

8-[2-[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 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90027493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).