2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C23H25F3N4O2 — CID 134008540

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H25F3N4O2/c1-16(31)30-9-8-17-4-2-3-5-19(17)20(30)14-22(32)29-12-10-28(11-13-29)21-7-6-18(15-27-21)23(24,25)26/h2-7,15,20H,8-14H2,1H3
InChIKeyMWGFJZFJRDUBDR-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.29
Rot. Bonds3

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134008540) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID134008540
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H25F3N4O2/c1-16(31)30-9-8-17-4-2-3-5-19(17)20(30)14-22(32)29-12-10-28(11-13-29)21-7-6-18(15-27-21)23(24,25)26/h2-7,15,20H,8-14H2,1H3
InChIKeyMWGFJZFJRDUBDR-UHFFFAOYSA-N
XLogP3.29
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
3,4-dihydro-1H-isoquinolin-2-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 35811782
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36922021
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 75463643
N-[1-(4-methylphenyl)-3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]acetamide
CID 134049216
2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 75386848

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 134008540) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is MWGFJZFJRDUBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-16(31)30-9-8-17-4-2-3-5-19(17)20(30)14-22(32)29-12-10-28(11-13-29)21-7-6-18(15-27-21)23(24,25)26/h2-7,15,20H,8-14H2,1H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 446.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).