3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C21H22F4N4O3 — CID 87474903

IUPAC3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C21H22F4N4O3/c1-11-8-28(9-18(30)29(11)10-21(23,24)25)20(32)15-6-14(4-5-16(15)22)7-17-12(2)13(3)19(31)27-26-17/h4-6,11H,7-10H2,1-3H3,(H,27,31)
InChIKeyNBSXGDHKJQSJJT-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.35
Rot. Bonds4

About 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 87474903) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID87474903
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C21H22F4N4O3/c1-11-8-28(9-18(30)29(11)10-21(23,24)25)20(32)15-6-14(4-5-16(15)22)7-17-12(2)13(3)19(31)27-26-17/h4-6,11H,7-10H2,1-3H3,(H,27,31)
InChIKeyNBSXGDHKJQSJJT-UHFFFAOYSA-N
XLogP2.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[[3-[(3R)-4-cyclopentyl-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68503978
5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile
CID 91187220
3-[[4-fluoro-3-[3-methyl-4-(oxan-3-yl)-5-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 68504554
(9aR)-2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68501544
2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68505114
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
CID 151453330
3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 87474903) is 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is NBSXGDHKJQSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-11-8-28(9-18(30)29(11)10-21(23,24)25)20(32)15-6-14(4-5-16(15)22)7-17-12(2)13(3)19(31)27-26-17/h4-6,11H,7-10H2,1-3H3,(H,27,31).
What are the key properties of 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 454.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 87474903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).