5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

C23H25F3N6O3 — CID 165393091

IUPAC5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESCC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCc1cccc2c(=O)[nH]ncc12
InChIInChI=1S/C23H25F3N6O3/c1-15-14-31(22-27-11-17(12-28-22)23(24,25)26)7-8-32(15)20(33)6-10-35-9-5-16-3-2-4-18-19(16)13-29-30-21(18)34/h2-4,11-13,15H,5-10,14H2,1H3,(H,30,34)
InChIKeyIYIRWIPJYDCJDB-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.42
Rot. Bonds7

About 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165393091) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
PubChem CID165393091
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESCC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCc1cccc2c(=O)[nH]ncc12
InChIInChI=1S/C23H25F3N6O3/c1-15-14-31(22-27-11-17(12-28-22)23(24,25)26)7-8-32(15)20(33)6-10-35-9-5-16-3-2-4-18-19(16)13-29-30-21(18)34/h2-4,11-13,15H,5-10,14H2,1H3,(H,30,34)
InChIKeyIYIRWIPJYDCJDB-UHFFFAOYSA-N
XLogP2.42
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392919
1-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165393175
5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393200
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171
8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
CID 165392820
5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
CID 165392990
5-[1,1,1-trifluoro-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-2H-phthalazin-1-one
CID 165392704
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
CID 165392959
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one
CID 165392604
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 165392748
5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
CID 146231730

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (CID 165393091) is 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is CC1CN(c2ncc(C(F)(F)F)cn2)CCN1C(=O)CCOCCc1cccc2c(=O)[nH]ncc12.
What is the InChIKey of 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The InChIKey is IYIRWIPJYDCJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-15-14-31(22-27-11-17(12-28-22)23(24,25)26)7-8-32(15)20(33)6-10-35-9-5-16-3-2-4-18-19(16)13-29-30-21(18)34/h2-4,11-13,15H,5-10,14H2,1H3,(H,30,34).
What are the key properties of 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 490.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165393091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).