[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C29H24F3N3O3 — CID 17372471

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 17372471) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 17372471
• Molecular Formula: C29H24F3N3O3
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.18
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H24F3N3O3/c30-29(31,32)20-4-3-5-21(17-20)34-10-12-35(13-11-34)28(36)23-18-25(33-24-7-2-1-6-22(23)24)19-8-9-26-27(16-19)38-15-14-37-26/h1-9,16-18H,10-15H2
• InChIKey: VXMCZTPAHPABSC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 17372471) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is VXMCZTPAHPABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c30-29(31,32)20-4-3-5-21(17-20)34-10-12-35(13-11-34)28(36)23-18-25(33-24-7-2-1-6-22(23)24)19-8-9-26-27(16-19)38-15-14-37-26/h1-9,16-18H,10-15H2.

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 519.52 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17372471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).