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

C25H24F6N4O — CID 87949734

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCn1cc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=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
InChIKeyDBEBSTOUHPNBJJ-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.57
Rot. Bonds5

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 87949734) has the molecular formula C25H24F6N4O and a molecular weight of 510.48 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.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID87949734
Molecular FormulaC25H24F6N4O
Molecular Weight510.48 g/mol
Exact Mass510.19
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane
SMILESCn1cc(C2CC3(c4ccccc4)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=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
InChIKeyDBEBSTOUHPNBJJ-UHFFFAOYSA-N
XLogP5.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane (CID 87949734) is 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 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(1-methyltriazol-4-yl)-1-phenyl-8-azabicyclo[3.2.1]octane is 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?
The InChIKey is DBEBSTOUHPNBJJ-UHFFFAOYSA-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.
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?
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 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 87949734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).