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

IUPAC1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2OC(F)(F)F)CC1
InChIInChI=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
InChIKeyXAZRAAWPZZIUBJ-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.39
Rot. Bonds5

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 Name1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID164766065
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3ccccc3C2c2ccccc2OC(F)(F)F)CC1
InChIInChI=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
InChIKeyXAZRAAWPZZIUBJ-UHFFFAOYSA-N
XLogP3.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).