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

C21H18F6N2O2 — CID 121186625

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=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
InChIKeyNTCUNEFJOCEKJJ-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.33
Rot. Bonds3

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 CID121186625
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=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
InChIKeyNTCUNEFJOCEKJJ-UHFFFAOYSA-N
XLogP5.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).

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