4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C18H17F3N4O2 — CID 146218192

IUPAC4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(OC4CCCNC4)cc3c2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-4-13(6-12(11)10-25)27-14-2-1-5-22-7-14/h3-4,6,8-10,14,22H,1-2,5,7H2,(H,24,26)
InChIKeyVYGCEDJPKKMUKY-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.86
Rot. Bonds3

About 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218192) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218192
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-n2cc3ccc(OC4CCCNC4)cc3c2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-4-13(6-12(11)10-25)27-14-2-1-5-22-7-14/h3-4,6,8-10,14,22H,1-2,5,7H2,(H,24,26)
InChIKeyVYGCEDJPKKMUKY-UHFFFAOYSA-N
XLogP2.86
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218192) is 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(-n2cc3ccc(OC4CCCNC4)cc3c2)c1C(F)(F)F.
What is the InChIKey of 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VYGCEDJPKKMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-4-13(6-12(11)10-25)27-14-2-1-5-22-7-14/h3-4,6,8-10,14,22H,1-2,5,7H2,(H,24,26).
What are the key properties of 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 378.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-piperidin-3-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).