(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H24F3N3O3 — CID 90413341

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H24F3N3O3/c1-3-30-18-8-4-13(2)27-20(18)21(29)28-16-6-7-17(28)14(10-16)12-31-19-9-5-15(11-26-19)22(23,24)25/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3
InChIKeyPDIIAZWKWPJDTA-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.27
Rot. Bonds6

About (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90413341) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90413341
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H24F3N3O3/c1-3-30-18-8-4-13(2)27-20(18)21(29)28-16-6-7-17(28)14(10-16)12-31-19-9-5-15(11-26-19)22(23,24)25/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3
InChIKeyPDIIAZWKWPJDTA-UHFFFAOYSA-N
XLogP4.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.27
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)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90413341) is (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(COc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is PDIIAZWKWPJDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-3-30-18-8-4-13(2)27-20(18)21(29)28-16-6-7-17(28)14(10-16)12-31-19-9-5-15(11-26-19)22(23,24)25/h4-5,8-9,11,14,16-17H,3,6-7,10,12H2,1-2H3.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 435.45 g/mol, XLogP of 4.27, 6 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)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90413341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).