3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

C23H22F6N2O3 — CID 23159145

About 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (PubChem CID 23159145) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
• PubChem CID: 23159145
• Molecular Formula: C23H22F6N2O3
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.15
• IUPAC Name: 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
• SMILES: FC(F)(F)c1ccc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2C2OCCO2)C3)nc1
• InChI: InChI=1S/C23H22F6N2O3/c24-22(25,26)13-1-5-19(18(9-13)21-32-7-8-33-21)34-17-10-15-3-4-16(11-17)31(15)20-6-2-14(12-30-20)23(27,28)29/h1-2,5-6,9,12,15-17,21H,3-4,7-8,10-11H2
• InChIKey: MZMGKIHHPQYEEG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 43.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (CID 23159145) is 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is FC(F)(F)c1ccc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2C2OCCO2)C3)nc1.

What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The InChIKey is MZMGKIHHPQYEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c24-22(25,26)13-1-5-19(18(9-13)21-32-7-8-33-21)34-17-10-15-3-4-16(11-17)31(15)20-6-2-14(12-30-20)23(27,28)29/h1-2,5-6,9,12,15-17,21H,3-4,7-8,10-11H2.

What are the key properties of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 488.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 23159145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).