(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

C48H48F12N4O4 — CID 160947882

About (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (PubChem CID 160947882) has the molecular formula C48H48F12N4O4 and a molecular weight of 972.91 g/mol. Its IUPAC name is (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
• PubChem CID: 160947882
• Molecular Formula: C48H48F12N4O4
• Molecular Weight: 972.91 g/mol
• Exact Mass: 972.35
• IUPAC Name: (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
• SMILES: C=C(C)COc1cc(C(F)(F)F)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.CC(C)=COc1cc(C(F)(F)F)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/2C24H24F6N2O2/c2*1-14(2)13-33-21-9-15(23(25,26)27)3-7-20(21)34-19-10-17-5-6-18(11-19)32(17)22-8-4-16(12-31-22)24(28,29)30/h3-4,7-9,12-13,17-19H,5-6,10-11H2,1-2H3;3-4,7-9,12,17-19H,1,5-6,10-11,13H2,2H3/t2*17-,18+,19?
• InChIKey: SVIYRQUZGYYEEF-ZHAWPMNZSA-N
• XLogP: 13.65
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.91
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The IUPAC name of (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (CID 160947882) is (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The canonical SMILES for (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is C=C(C)COc1cc(C(F)(F)F)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.CC(C)=COc1cc(C(F)(F)F)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.

What is the InChIKey of (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

The InChIKey is SVIYRQUZGYYEEF-ZHAWPMNZSA-N. The full InChI is InChI=1S/2C24H24F6N2O2/c2*1-14(2)13-33-21-9-15(23(25,26)27)3-7-20(21)34-19-10-17-5-6-18(11-19)32(17)22-8-4-16(12-31-22)24(28,29)30/h3-4,7-9,12-13,17-19H,5-6,10-11H2,1-2H3;3-4,7-9,12,17-19H,1,5-6,10-11,13H2,2H3/t2*17-,18+,19?.

What are the key properties of (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?

(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 972.91 g/mol, XLogP of 13.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 160947882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).