[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C21H18F6N2O2 — CID 121186625

About [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 121186625) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
• PubChem CID: 121186625
• Molecular Formula: C21H18F6N2O2
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.13
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccncc1)C2
• InChI: InChI=1S/C21H18F6N2O2/c22-20(23,24)13-7-12(8-14(9-13)21(25,26)27)19(30)29-15-1-2-16(29)11-18(10-15)31-17-3-5-28-6-4-17/h3-9,15-16,18H,1-2,10-11H2
• InChIKey: NTCUNEFJOCEKJJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 121186625) is [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccncc1)C2.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The InChIKey is NTCUNEFJOCEKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c22-20(23,24)13-7-12(8-14(9-13)21(25,26)27)19(30)29-15-1-2-16(29)11-18(10-15)31-17-3-5-28-6-4-17/h3-9,15-16,18H,1-2,10-11H2.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?

[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 444.38 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 121186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).