(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H22F3N3O3 — CID 86270574

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H22F3N3O3/c1-3-29-16-6-4-12(2)26-19(16)20(28)27-11-13-8-15(27)17(9-13)30-18-7-5-14(10-25-18)21(22,23)24/h4-7,10,13,15,17H,3,8-9,11H2,1-2H3
InChIKeyHBQVLSLDECXOPX-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.88
Rot. Bonds5

About (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86270574) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86270574
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C21H22F3N3O3/c1-3-29-16-6-4-12(2)26-19(16)20(28)27-11-13-8-15(27)17(9-13)30-18-7-5-14(10-25-18)21(22,23)24/h4-7,10,13,15,17H,3,8-9,11H2,1-2H3
InChIKeyHBQVLSLDECXOPX-UHFFFAOYSA-N
XLogP3.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86270574) is (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is HBQVLSLDECXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-3-29-16-6-4-12(2)26-19(16)20(28)27-11-13-8-15(27)17(9-13)30-18-7-5-14(10-25-18)21(22,23)24/h4-7,10,13,15,17H,3,8-9,11H2,1-2H3.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 421.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86270574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).