2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C22H23F3N6O3 — CID 165392919

IUPAC2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESO=C(COCCc1cccc2c(=O)[nH]ncc12)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N6O3/c23-22(24,25)15-10-26-21(27-11-15)31-7-4-16(5-8-31)29-19(32)13-34-9-6-14-2-1-3-17-18(14)12-28-30-20(17)33/h1-3,10-12,16H,4-9,13H2,(H,29,32)(H,30,33)
InChIKeyGHYHGZHMRUXQQF-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.08
Rot. Bonds7

About 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 165392919) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
PubChem CID165392919
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
SMILESO=C(COCCc1cccc2c(=O)[nH]ncc12)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H23F3N6O3/c23-22(24,25)15-10-26-21(27-11-15)31-7-4-16(5-8-31)29-19(32)13-34-9-6-14-2-1-3-17-18(14)12-28-30-20(17)33/h1-3,10-12,16H,4-9,13H2,(H,29,32)(H,30,33)
InChIKeyGHYHGZHMRUXQQF-UHFFFAOYSA-N
XLogP2.08
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393200
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-[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
3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 165392748
2-[(2-chlorophenyl)methoxy]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55777562
5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
CID 165392990
5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
CID 175517664
3-indazol-2-yl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
CID 175919109
N-[3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 175401762
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 165392919) is 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is O=C(COCCc1cccc2c(=O)[nH]ncc12)NC1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
The InChIKey is GHYHGZHMRUXQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c23-22(24,25)15-10-26-21(27-11-15)31-7-4-16(5-8-31)29-19(32)13-34-9-6-14-2-1-3-17-18(14)12-28-30-20(17)33/h1-3,10-12,16H,4-9,13H2,(H,29,32)(H,30,33).
What are the key properties of 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?
2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 476.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 165392919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).