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

C19H23F3N4O3 — CID 167643302

IUPAC(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O.[OH-]
InChIInChI=1S/C19H21F3N4O2.H2O/c1-10-7-12(19(20,21)22)9-15(27)16(10)14-8-11(2)17(25-24-14)23-13-5-4-6-26(3)18(13)28;/h7-9,13,27H,4-6H2,1-3H3,(H,23,25);1H2/t13-;/m1./s1
InChIKeyFOEVFGUXQSQOGV-BTQNPOSSSA-N
MW412.41 g/mol
LogP1.92
Rot. Bonds3

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

(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide (PubChem CID 167643302) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide.

Molecular Properties

Compound Name(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide
PubChem CID167643302
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O.[OH-]
InChIInChI=1S/C19H21F3N4O2.H2O/c1-10-7-12(19(20,21)22)9-15(27)16(10)14-8-11(2)17(25-24-14)23-13-5-4-6-26(3)18(13)28;/h7-9,13,27H,4-6H2,1-3H3,(H,23,25);1H2/t13-;/m1./s1
InChIKeyFOEVFGUXQSQOGV-BTQNPOSSSA-N
XLogP1.92
TPSA109.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide?
The IUPAC name of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide (CID 167643302) is (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide.
What is the SMILES notation for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide?
The canonical SMILES for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide is Cc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O.[OH-].
What is the InChIKey of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide?
The InChIKey is FOEVFGUXQSQOGV-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H21F3N4O2.H2O/c1-10-7-12(19(20,21)22)9-15(27)16(10)14-8-11(2)17(25-24-14)23-13-5-4-6-26(3)18(13)28;/h7-9,13,27H,4-6H2,1-3H3,(H,23,25);1H2/t13-;/m1./s1.
What are the key properties of (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide?
(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide has a molecular weight of 412.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one hydroxide is sourced from PubChem (CID 167643302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).