5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one

C22H23F3N6O4 — CID 175517664

IUPAC5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
SMILESCC(COCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)Oc1cccc2c(=O)[nH]ncc12
InChIInChI=1S/C22H23F3N6O4/c1-14(35-18-4-2-3-16-17(18)11-28-29-20(16)33)13-34-8-7-30-5-6-31(12-19(30)32)21-26-9-15(10-27-21)22(23,24)25/h2-4,9-11,14H,5-8,12-13H2,1H3,(H,29,33)
InChIKeyIGYQVTBBDDVKCX-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.86
Rot. Bonds8

About 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one

5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one (PubChem CID 175517664) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
PubChem CID175517664
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
SMILESCC(COCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)Oc1cccc2c(=O)[nH]ncc12
InChIInChI=1S/C22H23F3N6O4/c1-14(35-18-4-2-3-16-17(18)11-28-29-20(16)33)13-34-8-7-30-5-6-31(12-19(30)32)21-26-9-15(10-27-21)22(23,24)25/h2-4,9-11,14H,5-8,12-13H2,1H3,(H,29,33)
InChIKeyIGYQVTBBDDVKCX-UHFFFAOYSA-N
XLogP1.86
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 165392748
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-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531195
1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate
CID 175401728
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392919
4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175531102
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
CID 175528509
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
4-[1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yloxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219630

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one?
The IUPAC name of 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one (CID 175517664) is 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one.
What is the SMILES notation for 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one?
The canonical SMILES for 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one is CC(COCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)Oc1cccc2c(=O)[nH]ncc12.
What is the InChIKey of 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one?
The InChIKey is IGYQVTBBDDVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-14(35-18-4-2-3-16-17(18)11-28-29-20(16)33)13-34-8-7-30-5-6-31(12-19(30)32)21-26-9-15(10-27-21)22(23,24)25/h2-4,9-11,14H,5-8,12-13H2,1H3,(H,29,33).
What are the key properties of 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one?
5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one has a molecular weight of 492.46 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one is sourced from PubChem (CID 175517664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).