propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate

C30H36F6N2O2 — CID 144570565

About propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate

propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate (PubChem CID 144570565) has the molecular formula C30H36F6N2O2 and a molecular weight of 570.62 g/mol. Its IUPAC name is propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate.

Molecular Properties

• Compound Name: propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate
• PubChem CID: 144570565
• Molecular Formula: C30H36F6N2O2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.27
• IUPAC Name: propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate
• SMILES: [H]/N=C(\OC(C)C)C1CC2CCC(C1)N2Cc1cccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c12
• InChI: InChI=1S/C30H36F6N2O2/c1-17(2)39-28(37)20-14-22-9-10-23(15-20)38(22)16-19-5-3-4-18-6-13-25(27(26(18)19)30(34,35)36)40-24-11-7-21(8-12-24)29(31,32)33/h3-6,13,17,20-24,37H,7-12,14-16H2,1-2H3/b37-28-
• InChIKey: RMYCJGDNOUSZNS-FSUXQIQLSA-N
• XLogP: 8.50
• TPSA: 45.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate?

The IUPAC name of propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate (CID 144570565) is propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate.

What is the SMILES notation for propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate?

The canonical SMILES for propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate is [H]/N=C(\OC(C)C)C1CC2CCC(C1)N2Cc1cccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c12.

What is the InChIKey of propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate?

The InChIKey is RMYCJGDNOUSZNS-FSUXQIQLSA-N. The full InChI is InChI=1S/C30H36F6N2O2/c1-17(2)39-28(37)20-14-22-9-10-23(15-20)38(22)16-19-5-3-4-18-6-13-25(27(26(18)19)30(34,35)36)40-24-11-7-21(8-12-24)29(31,32)33/h3-6,13,17,20-24,37H,7-12,14-16H2,1-2H3/b37-28-.

What are the key properties of propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate?

propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate has a molecular weight of 570.62 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate is sourced from PubChem (CID 144570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).