5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C19H24F3N5O2 — CID 154825969

IUPAC5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(=O)N1CCN(c2cccc3c2CN(C2CNNC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C19H24F3N5O2/c1-12(28)25-5-7-26(8-6-25)15-4-2-3-13-10-27(11-14(13)15)16-9-23-24-18(29)17(16)19(20,21)22/h2-4,16-17,23H,5-11H2,1H3,(H,24,29)
InChIKeyIWPQGTWEAKMNTA-UHFFFAOYSA-N
MW411.43 g/mol
LogP0.85
Rot. Bonds2

About 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825969) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825969
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Name5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(=O)N1CCN(c2cccc3c2CN(C2CNNC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C19H24F3N5O2/c1-12(28)25-5-7-26(8-6-25)15-4-2-3-13-10-27(11-14(13)15)16-9-23-24-18(29)17(16)19(20,21)22/h2-4,16-17,23H,5-11H2,1H3,(H,24,29)
InChIKeyIWPQGTWEAKMNTA-UHFFFAOYSA-N
XLogP0.85
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78103923
7-(2-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78111391
7-[3-(4-cyclopropylpiperazin-1-yl)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 78111735
7-[4-(4-methylpiperazin-1-yl)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 121237867
7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 121237903
7-[2-(methylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
CID 121237930
N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]butanamide
CID 145453053
2-methyl-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,5]naphthyridin-7-yl]phenyl]propanamide
CID 145453055
US9926282, Example 35
CID 145995144
US10280164, Example 13
CID 145995887
US10550105, Example 205
CID 154825882
US10550105, Example 253
CID 154825930

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825969) is 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CC(=O)N1CCN(c2cccc3c2CN(C2CNNC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is IWPQGTWEAKMNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-12(28)25-5-7-26(8-6-25)15-4-2-3-13-10-27(11-14(13)15)16-9-23-24-18(29)17(16)19(20,21)22/h2-4,16-17,23H,5-11H2,1H3,(H,24,29).
What are the key properties of 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 411.43 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).