[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H17F4N5O2 — CID 86270572

IUPAC[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-n1ccnn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-7-6-27-28-30)20(31)29-11-12-8-16(29)17(9-12)32-18-5-4-13(10-26-18)21(23,24)25/h1-7,10,12,16-17H,8-9,11H2
InChIKeyRNUWTSJVSRFNSZ-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.50
Rot. Bonds4

About [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270572) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270572
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-n1ccnn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-7-6-27-28-30)20(31)29-11-12-8-16(29)17(9-12)32-18-5-4-13(10-26-18)21(23,24)25/h1-7,10,12,16-17H,8-9,11H2
InChIKeyRNUWTSJVSRFNSZ-UHFFFAOYSA-N
XLogP3.50
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270572) is [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1cccc(F)c1-n1ccnn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is RNUWTSJVSRFNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-7-6-27-28-30)20(31)29-11-12-8-16(29)17(9-12)32-18-5-4-13(10-26-18)21(23,24)25/h1-7,10,12,16-17H,8-9,11H2.
What are the key properties of [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 447.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(triazol-1-yl)phenyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).