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

C18H19F3N4O2 — CID 155284871

IUPAC(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(C)C2=O)nn1
InChIInChI=1S/C18H19F3N4O2/c1-10-8-11(18(19,20)21)9-14(26)16(10)12-5-6-15(24-23-12)22-13-4-3-7-25(2)17(13)27/h5-6,8-9,13,26H,3-4,7H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyVMQWHVSIOQFVJQ-CYBMUJFWSA-N
MW380.37 g/mol
LogP3.21
Rot. Bonds3

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

(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one (PubChem CID 155284871) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one
PubChem CID155284871
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(C)C2=O)nn1
InChIInChI=1S/C18H19F3N4O2/c1-10-8-11(18(19,20)21)9-14(26)16(10)12-5-6-15(24-23-12)22-13-4-3-7-25(2)17(13)27/h5-6,8-9,13,26H,3-4,7H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyVMQWHVSIOQFVJQ-CYBMUJFWSA-N
XLogP3.21
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one (CID 155284871) is (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN(C)C2=O)nn1.
What is the InChIKey of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one?
The InChIKey is VMQWHVSIOQFVJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-10-8-11(18(19,20)21)9-14(26)16(10)12-5-6-15(24-23-12)22-13-4-3-7-25(2)17(13)27/h5-6,8-9,13,26H,3-4,7H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one?
(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 380.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 155284871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).