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

C19H21F3N4O2 — CID 155284564

IUPAC5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1NC1CCC(=O)N(C)C1
InChIInChI=1S/C19H21F3N4O2/c1-10-6-12(19(20,21)22)8-15(27)17(10)14-7-11(2)18(25-24-14)23-13-4-5-16(28)26(3)9-13/h6-8,13,27H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyXLOHHCODDGRLHB-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.52
Rot. Bonds3

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

5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one (PubChem CID 155284564) 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]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one
PubChem CID155284564
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1NC1CCC(=O)N(C)C1
InChIInChI=1S/C19H21F3N4O2/c1-10-6-12(19(20,21)22)8-15(27)17(10)14-7-11(2)18(25-24-14)23-13-4-5-16(28)26(3)9-13/h6-8,13,27H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyXLOHHCODDGRLHB-UHFFFAOYSA-N
XLogP3.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.52
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]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one (CID 155284564) is 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one is Cc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1NC1CCC(=O)N(C)C1.
What is the InChIKey of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is XLOHHCODDGRLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-10-6-12(19(20,21)22)8-15(27)17(10)14-7-11(2)18(25-24-14)23-13-4-5-16(28)26(3)9-13/h6-8,13,27H,4-5,9H2,1-3H3,(H,23,25).
What are the key properties of 5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one?
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 394.40 g/mol, XLogP of 3.52, 3 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]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 155284564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).