2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide

C22H23FN4O3 — CID 86965405

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)C2)c1
InChIInChI=1S/C22H23FN4O3/c1-14-8-9-18(23)19(11-14)26-10-4-5-15(12-26)24-20(28)13-27-22(30)17-7-3-2-6-16(17)21(29)25-27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyGORFRYIRUVGHQG-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.92
Rot. Bonds4

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide (PubChem CID 86965405) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
PubChem CID86965405
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
SMILESCc1ccc(F)c(N2CCCC(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)C2)c1
InChIInChI=1S/C22H23FN4O3/c1-14-8-9-18(23)19(11-14)26-10-4-5-15(12-26)24-20(28)13-27-22(30)17-7-3-2-6-16(17)21(29)25-27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyGORFRYIRUVGHQG-UHFFFAOYSA-N
XLogP1.92
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 86966257
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86966242
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
CID 86965296
2-(5-fluoro-1H-indol-3-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
CID 86965249
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 86966890
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide (CID 86965405) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide is Cc1ccc(F)c(N2CCCC(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)C2)c1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide?
The InChIKey is GORFRYIRUVGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14-8-9-18(23)19(11-14)26-10-4-5-15(12-26)24-20(28)13-27-22(30)17-7-3-2-6-16(17)21(29)25-27/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide has a molecular weight of 410.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 86965405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).