2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione

C27H25F4N3O3 — CID 151119431

About 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione

2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione (PubChem CID 151119431) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione.

Molecular Properties

• Compound Name: 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione
• PubChem CID: 151119431
• Molecular Formula: C27H25F4N3O3
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione
• SMILES: Cc1cn(-c2ccc3n(c2=O)CCC(CCOc2ccc(F)cc2C24CC(C(F)(F)F)(C2)C4)C3=O)cn1
• InChI: InChI=1S/C27H25F4N3O3/c1-16-11-33(15-32-16)21-4-3-20-23(35)17(6-8-34(20)24(21)36)7-9-37-22-5-2-18(28)10-19(22)25-12-26(13-25,14-25)27(29,30)31/h2-5,10-11,15,17H,6-9,12-14H2,1H3
• InChIKey: MRWIGAHVNAKKAA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione?

The IUPAC name of 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione (CID 151119431) is 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione.

What is the SMILES notation for 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione?

The canonical SMILES for 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCC(CCOc2ccc(F)cc2C24CC(C(F)(F)F)(C2)C4)C3=O)cn1.

What is the InChIKey of 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione?

The InChIKey is MRWIGAHVNAKKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-16-11-33(15-32-16)21-4-3-20-23(35)17(6-8-34(20)24(21)36)7-9-37-22-5-2-18(28)10-19(22)25-12-26(13-25,14-25)27(29,30)31/h2-5,10-11,15,17H,6-9,12-14H2,1H3.

What are the key properties of 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione?

2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione has a molecular weight of 515.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione is sourced from PubChem (CID 151119431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).