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

C25H24F6N4O — CID 86586719

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

(1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 86586719) has the molecular formula C25H24F6N4O and a molecular weight of 510.48 g/mol. Its IUPAC name is (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
• PubChem CID: 86586719
• Molecular Formula: C25H24F6N4O
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.19
• IUPAC Name: (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
• SMILES: Cn1cc([C@@H]2C[C@]3(c4ccccc4)N[C@H]2CC[C@H]3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C25H24F6N4O/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/t19-,20+,22-,23-/m1/s1
• InChIKey: DBEBSTOUHPNBJJ-IRMYBRCSSA-N
• XLogP: 5.57
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (CID 86586719) is (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane.

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

The canonical SMILES for (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is Cn1cc([C@@H]2C[C@]3(c4ccccc4)N[C@H]2CC[C@H]3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.

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

The InChIKey is DBEBSTOUHPNBJJ-IRMYBRCSSA-N. The full InChI is InChI=1S/C25H24F6N4O/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/t19-,20+,22-,23-/m1/s1.

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

(1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 510.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86586719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).