[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

C22H22F4N2O6 — CID 121387680

IUPAC[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H22F4N2O6/c1-30-19-17(31-9-10-33-22(24,25)26)6-5-16(27-19)20(29)28-8-7-21(18(12-28)32-13-34-21)14-3-2-4-15(23)11-14/h2-6,11,18H,7-10,12-13H2,1H3
InChIKeyWWPGOVPQZUIMFU-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.26
Rot. Bonds7

About [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (PubChem CID 121387680) has the molecular formula C22H22F4N2O6 and a molecular weight of 486.42 g/mol. Its IUPAC name is [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
PubChem CID121387680
Molecular FormulaC22H22F4N2O6
Molecular Weight486.42 g/mol
Exact Mass486.14
IUPAC Name[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1OCCOC(F)(F)F
InChIInChI=1S/C22H22F4N2O6/c1-30-19-17(31-9-10-33-22(24,25)26)6-5-16(27-19)20(29)28-8-7-21(18(12-28)32-13-34-21)14-3-2-4-15(23)11-14/h2-6,11,18H,7-10,12-13H2,1H3
InChIKeyWWPGOVPQZUIMFU-UHFFFAOYSA-N
XLogP3.26
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The IUPAC name of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (CID 121387680) is [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.
What is the SMILES notation for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The canonical SMILES for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is COc1nc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1OCCOC(F)(F)F.
What is the InChIKey of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
The InChIKey is WWPGOVPQZUIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O6/c1-30-19-17(31-9-10-33-22(24,25)26)6-5-16(27-19)20(29)28-8-7-21(18(12-28)32-13-34-21)14-3-2-4-15(23)11-14/h2-6,11,18H,7-10,12-13H2,1H3.
What are the key properties of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone has a molecular weight of 486.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 121387680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).