8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H34F3NO3 — CID 90028310

About 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90028310) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 90028310
• Molecular Formula: C28H34F3NO3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: CC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H34F3NO3/c1-16-3-10-23(11-4-16)35-25-12-7-18-5-6-19(15-24(18)26(25)28(29,30)31)17(2)32-21-8-9-22(32)14-20(13-21)27(33)34/h5-7,12,15-17,20-23H,3-4,8-11,13-14H2,1-2H3,(H,33,34)/t16?,17-,20?,21?,22?,23?/m0/s1
• InChIKey: TVBVJNRYMZQZLO-QBOUSDEDSA-N
• XLogP: 7.20
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The IUPAC name of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90028310) is 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

What is the SMILES notation for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.

What is the InChIKey of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The InChIKey is TVBVJNRYMZQZLO-QBOUSDEDSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-16-3-10-23(11-4-16)35-25-12-7-18-5-6-19(15-24(18)26(25)28(29,30)31)17(2)32-21-8-9-22(32)14-20(13-21)27(33)34/h5-7,12,15-17,20-23H,3-4,8-11,13-14H2,1-2H3,(H,33,34)/t16?,17-,20?,21?,22?,23?/m0/s1.

What are the key properties of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90028310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).