1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline

C26H29F4N3O3 — CID 67091024

About 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline

1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 67091024) has the molecular formula C26H29F4N3O3 and a molecular weight of 507.53 g/mol. Its IUPAC name is 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

• Compound Name: 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline
• PubChem CID: 67091024
• Molecular Formula: C26H29F4N3O3
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.21
• IUPAC Name: 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline
• SMILES: CCC1(C(F)(F)F)NNC2C=Cc3cc(COc4cc(F)cc(C5(OC)CCOCC5)c4)ccc3N21
• InChI: InChI=1S/C26H29F4N3O3/c1-3-25(26(28,29)30)32-31-23-7-5-18-12-17(4-6-22(18)33(23)25)16-36-21-14-19(13-20(27)15-21)24(34-2)8-10-35-11-9-24/h4-7,12-15,23,31-32H,3,8-11,16H2,1-2H3
• InChIKey: JDRBHYUKMRRWIN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 54.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline?

The IUPAC name of 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline (CID 67091024) is 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline.

What is the SMILES notation for 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline?

The canonical SMILES for 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline is CCC1(C(F)(F)F)NNC2C=Cc3cc(COc4cc(F)cc(C5(OC)CCOCC5)c4)ccc3N21.

What is the InChIKey of 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline?

The InChIKey is JDRBHYUKMRRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O3/c1-3-25(26(28,29)30)32-31-23-7-5-18-12-17(4-6-22(18)33(23)25)16-36-21-14-19(13-20(27)15-21)24(34-2)8-10-35-11-9-24/h4-7,12-15,23,31-32H,3,8-11,16H2,1-2H3.

What are the key properties of 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline?

1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 507.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 67091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).