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

C31H33F3N4O2 — CID 154825696

IUPAC5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccc(OC4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C31H33F3N4O2/c32-31(33,34)28-27(18-35-36-30(28)39)38-19-23-11-12-26(17-24(23)20-38)40-25-13-15-37(16-14-25)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,25,27-29,35H,13-16,18-20H2,(H,36,39)
InChIKeyWJDJLQSXSLUKSN-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.82
Rot. Bonds6

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

5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825696) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825696
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccc(OC4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C31H33F3N4O2/c32-31(33,34)28-27(18-35-36-30(28)39)38-19-23-11-12-26(17-24(23)20-38)40-25-13-15-37(16-14-25)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,25,27-29,35H,13-16,18-20H2,(H,36,39)
InChIKeyWJDJLQSXSLUKSN-UHFFFAOYSA-N
XLogP4.82
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825696) is 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3ccc(OC4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is WJDJLQSXSLUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c32-31(33,34)28-27(18-35-36-30(28)39)38-19-23-11-12-26(17-24(23)20-38)40-25-13-15-37(16-14-25)29(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,25,27-29,35H,13-16,18-20H2,(H,36,39).
What are the key properties of 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 550.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-benzhydrylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).