[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H17F4N5O2 — CID 118880093

IUPAC[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-27-8-9-28-30)20(31)29-13-5-6-16(29)17(10-13)32-18-7-4-12(11-26-18)21(23,24)25/h1-4,7-9,11,13,16-17H,5-6,10H2
InChIKeyJWABMERUZAQEBT-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.64
Rot. Bonds4

About [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118880093) has the molecular formula C21H17F4N5O2 and a molecular weight of 447.39 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118880093
Molecular FormulaC21H17F4N5O2
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Name[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-27-8-9-28-30)20(31)29-13-5-6-16(29)17(10-13)32-18-7-4-12(11-26-18)21(23,24)25/h1-4,7-9,11,13,16-17H,5-6,10H2
InChIKeyJWABMERUZAQEBT-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118880093) is [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is JWABMERUZAQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2/c22-15-3-1-2-14(19(15)30-27-8-9-28-30)20(31)29-13-5-6-16(29)17(10-13)32-18-7-4-12(11-26-18)21(23,24)25/h1-4,7-9,11,13,16-17H,5-6,10H2.
What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 447.39 g/mol, XLogP of 3.64, 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-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118880093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).