(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide

C19H21F3N4O2 — CID 170442296

IUPAC(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28)/t12-/m1/s1
InChIKeyPGPKKBHKHSPOII-GFCCVEGCSA-N
MW394.40 g/mol
LogP3.46
Rot. Bonds3

About (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide

(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 170442296) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
PubChem CID170442296
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28)/t12-/m1/s1
InChIKeyPGPKKBHKHSPOII-GFCCVEGCSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 47
CID 155284633
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
US11208399, Example 53
CID 155284733
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
3-Hydroxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 136253042
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 154598823
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
CID 154598827
US11208399, Example 36
CID 155284703
US11208399, Example 74
CID 155284717

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide (CID 170442296) is (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide is Cc1cc(NC(=O)[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is PGPKKBHKHSPOII-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-8-16(23-18(28)12-4-3-7-26(2)10-12)24-25-17(11)14-6-5-13(9-15(14)27)19(20,21)22/h5-6,8-9,12,27H,3-4,7,10H2,1-2H3,(H,23,24,28)/t12-/m1/s1.
What are the key properties of (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide?
(3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 170442296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).