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

C28H30F7NO3 — CID 90028543

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

8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90028543) has the molecular formula C28H30F7NO3 and a molecular weight of 561.54 g/mol. Its IUPAC name is 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• PubChem CID: 90028543
• Molecular Formula: C28H30F7NO3
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.21
• IUPAC Name: 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
• SMILES: O=C(O)C1CC2CCC(C1)N2CCc1cc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2cc1F
• InChI: InChI=1S/C28H30F7NO3/c29-23-14-15-1-8-24(39-21-6-2-18(3-7-21)27(30,31)32)25(28(33,34)35)22(15)13-16(23)9-10-36-19-4-5-20(36)12-17(11-19)26(37)38/h1,8,13-14,17-21H,2-7,9-12H2,(H,37,38)
• InChIKey: DYKIBBPNOUPRAZ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90028543) is 8-[2-[3-fluoro-8-(trifluoromethyl)-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-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?

The canonical SMILES for 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2CCc1cc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2cc1F.

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

The InChIKey is DYKIBBPNOUPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F7NO3/c29-23-14-15-1-8-24(39-21-6-2-18(3-7-21)27(30,31)32)25(28(33,34)35)22(15)13-16(23)9-10-36-19-4-5-20(36)12-17(11-19)26(37)38/h1,8,13-14,17-21H,2-7,9-12H2,(H,37,38).

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

8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 561.54 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90028543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).