5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C19H24F4N4O2 — CID 154825714

IUPAC5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,11,15,17,24-25H,1-3,6-10H2,(H,26,28)
InChIKeyLEGBWPVQSOWGHE-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.70
Rot. Bonds4

About 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825714) has the molecular formula C19H24F4N4O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825714
Molecular FormulaC19H24F4N4O2
Molecular Weight416.42 g/mol
Exact Mass416.18
IUPAC Name5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C19H24F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,11,15,17,24-25H,1-3,6-10H2,(H,26,28)
InChIKeyLEGBWPVQSOWGHE-UHFFFAOYSA-N
XLogP1.70
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825714) is 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cc(F)c(OCC4CCCNC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is LEGBWPVQSOWGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O2/c20-14-4-12-8-27(15-7-25-26-18(28)17(15)19(21,22)23)9-13(12)5-16(14)29-10-11-2-1-3-24-6-11/h4-5,11,15,17,24-25H,1-3,6-10H2,(H,26,28).
What are the key properties of 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 416.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).