[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H19F4N5O2 — CID 90411906

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C22H19F4N5O2/c23-16-4-1-3-15(20(16)31-27-9-10-28-31)21(32)30-14-7-8-17(30)13(11-14)12-33-19-6-2-5-18(29-19)22(24,25)26/h1-6,9-10,13-14,17H,7-8,11-12H2
InChIKeyHIPMBQJRSFZXTP-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.89
Rot. Bonds5

About [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411906) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411906
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C22H19F4N5O2/c23-16-4-1-3-15(20(16)31-27-9-10-28-31)21(32)30-14-7-8-17(30)13(11-14)12-33-19-6-2-5-18(29-19)22(24,25)26/h1-6,9-10,13-14,17H,7-8,11-12H2
InChIKeyHIPMBQJRSFZXTP-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411906) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(COc1cccc(C(F)(F)F)n1)C2.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is HIPMBQJRSFZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c23-16-4-1-3-15(20(16)31-27-9-10-28-31)21(32)30-14-7-8-17(30)13(11-14)12-33-19-6-2-5-18(29-19)22(24,25)26/h1-6,9-10,13-14,17H,7-8,11-12H2.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 461.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).