2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one

C18H20F3N3O2 — CID 51952657

IUPAC2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(Cc2ccccc2)C(=O)CC1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)14-7-4-10-23(12-14)17(26)15-8-9-16(25)24(22-15)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m0/s1
InChIKeyWRJKTVITUOLQDG-AWEZNQCLSA-N
MW367.37 g/mol
LogP2.97
Rot. Bonds3

About 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 51952657) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID51952657
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESO=C(C1=NN(Cc2ccccc2)C(=O)CC1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)14-7-4-10-23(12-14)17(26)15-8-9-16(25)24(22-15)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m0/s1
InChIKeyWRJKTVITUOLQDG-AWEZNQCLSA-N
XLogP2.97
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-benzoyl-1,4-diazepane-1-carbonyl)-2-benzyl-4,5-dihydropyridazin-3-one
CID 78880374
2-benzyl-6-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55762183
(1-benzylindol-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 71893736
3-[3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 60655820
2-[(4-fluorophenyl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55912944
2-[4-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119248171
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-2-cyclopropylacetic acid
CID 119213268
naphthalen-1-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51556451
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 40856160

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 51952657) is 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one is O=C(C1=NN(Cc2ccccc2)C(=O)CC1)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is WRJKTVITUOLQDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c19-18(20,21)14-7-4-10-23(12-14)17(26)15-8-9-16(25)24(22-15)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m0/s1.
What are the key properties of 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 367.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 51952657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).