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

C19H22F3N4O2+ — CID 164838544

IUPAC(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O
InChIInChI=1S/C19H21F3N4O2/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)/p+1/t13-/m1/s1
InChIKeyPMEKBVKLXSUIMJ-CYBMUJFWSA-O
MW395.41 g/mol
LogP2.10
Rot. Bonds3

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

(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one (PubChem CID 164838544) has the molecular formula C19H22F3N4O2+ and a molecular weight of 395.41 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.

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
PubChem CID164838544
Molecular FormulaC19H22F3N4O2+
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O
InChIInChI=1S/C19H21F3N4O2/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)/p+1/t13-/m1/s1
InChIKeyPMEKBVKLXSUIMJ-CYBMUJFWSA-O
XLogP2.10
TPSA79.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
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]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one?
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 (CID 164838544) is (3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one.
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?
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 is Cc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCC[NH+](C)C1=O.
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?
The InChIKey is PMEKBVKLXSUIMJ-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21F3N4O2/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)/p+1/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?
(3R)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one has a molecular weight of 395.41 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 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]-4-methylpyridazin-3-yl]amino]-1-methylpiperidin-1-ium-2-one is sourced from PubChem (CID 164838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).