4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one

C22H22F3N5O3 — CID 168994441

IUPAC4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)33-15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32)
InChIKeyNNKXALKTHKEELJ-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.89
Rot. Bonds6

About 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one

4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one (PubChem CID 168994441) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
PubChem CID168994441
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(OC(F)(F)F)cn2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)33-15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32)
InChIKeyNNKXALKTHKEELJ-UHFFFAOYSA-N
XLogP2.89
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994564
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethoxy)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 133489362
4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
CID 168994537
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
1-pyridin-2-yl-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 133488140
2-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]ethanol
CID 133488124
4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994453
1-[5-(trifluoromethoxy)-2-pyridinyl]azepane
CID 133487864
5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
CID 165392990
1-(2,2,3,3-tetrafluoropropyl)-4-[5-(trifluoromethoxy)-2-pyridinyl]piperazine
CID 167756362
6-[4-(2-phenoxyacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971618

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one (CID 168994441) is 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(OC(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
The InChIKey is NNKXALKTHKEELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)33-15-8-9-19(26-14-15)29-10-12-30(13-11-29)20(31)7-3-6-18-16-4-1-2-5-17(16)21(32)28-27-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,32).
What are the key properties of 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one?
4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one has a molecular weight of 461.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).