2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride

C25H25ClF6N4O — CID 87949733

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 87949733) has the molecular formula C25H25ClF6N4O and a molecular weight of 546.94 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride
• PubChem CID: 87949733
• Molecular Formula: C25H25ClF6N4O
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride
• SMILES: Cl.Cn1cc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C25H24F6N4O.ClH/c1-35-13-21(33-34-35)19-12-23(16-5-3-2-4-6-16)22(8-7-20(19)32-23)36-14-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31;/h2-6,9-11,13,19-20,22,32H,7-8,12,14H2,1H3;1H
• InChIKey: UVNBWLGXKMUPJG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 87949733) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.Cn1cc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The InChIKey is UVNBWLGXKMUPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O.ClH/c1-35-13-21(33-34-35)19-12-23(16-5-3-2-4-6-16)22(8-7-20(19)32-23)36-14-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31;/h2-6,9-11,13,19-20,22,32H,7-8,12,14H2,1H3;1H.

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride?

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 546.94 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 87949733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).