[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H19F4N5O2 — CID 118939827

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)20-15(23)3-2-4-16(20)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/t12-,13-,17+,18-/m1/s1
InChIKeyUOPGXAOIEPNGAF-COCCGSRQSA-N
MW461.42 g/mol
LogP3.89
Rot. Bonds4

About [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939827) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118939827
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)20-15(23)3-2-4-16(20)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/t12-,13-,17+,18-/m1/s1
InChIKeyUOPGXAOIEPNGAF-COCCGSRQSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939827) is [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is UOPGXAOIEPNGAF-COCCGSRQSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)20-15(23)3-2-4-16(20)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/t12-,13-,17+,18-/m1/s1.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 461.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).