1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one

C25H26F3N3O3 — CID 164766065

About 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164766065) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164766065
• Molecular Formula: C25H26F3N3O3
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C25H26F3N3O3/c1-2-22(32)29-13-15-30(16-14-29)23(33)17-31-12-11-18-7-3-4-8-19(18)24(31)20-9-5-6-10-21(20)34-25(26,27)28/h2-10,24H,1,11-17H2
• InChIKey: XAZRAAWPZZIUBJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one (CID 164766065) is 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2OC(F)(F)F)CC1.

What is the InChIKey of 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XAZRAAWPZZIUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-2-22(32)29-13-15-30(16-14-29)23(33)17-31-12-11-18-7-3-4-8-19(18)24(31)20-9-5-6-10-21(20)34-25(26,27)28/h2-10,24H,1,11-17H2.

What are the key properties of 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 473.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).