5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one

C19H21F3N4O2 — CID 177105930

IUPAC5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CCC(=O)N(C)C2)nn1
InChIInChI=1S/C19H21F3N4O2/c1-11-7-12(19(20,21)22)8-16(27)18(11)15-5-3-13(24-25-15)9-23-14-4-6-17(28)26(2)10-14/h3,5,7-8,14,23,27H,4,6,9-10H2,1-2H3
InChIKeyLAVBVTOWEFIRJZ-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.89
Rot. Bonds4

About 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one

5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one (PubChem CID 177105930) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
PubChem CID177105930
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CCC(=O)N(C)C2)nn1
InChIInChI=1S/C19H21F3N4O2/c1-11-7-12(19(20,21)22)8-16(27)18(11)15-5-3-13(24-25-15)9-23-14-4-6-17(28)26(2)10-14/h3,5,7-8,14,23,27H,4,6,9-10H2,1-2H3
InChIKeyLAVBVTOWEFIRJZ-UHFFFAOYSA-N
XLogP2.89
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one (CID 177105930) is 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNC2CCC(=O)N(C)C2)nn1.
What is the InChIKey of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one?
The InChIKey is LAVBVTOWEFIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-7-12(19(20,21)22)8-16(27)18(11)15-5-3-13(24-25-15)9-23-14-4-6-17(28)26(2)10-14/h3,5,7-8,14,23,27H,4,6,9-10H2,1-2H3.
What are the key properties of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one?
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one has a molecular weight of 394.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 177105930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).