3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C26H25F3N4O3 — CID 87478080

IUPAC3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(c4ccccc4)C(F)F)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C26H25F3N4O3/c1-15-16(2)25(35)31-30-21(15)13-17-8-9-20(27)19(12-17)26(36)32-10-11-33(22(34)14-32)23(24(28)29)18-6-4-3-5-7-18/h3-9,12,23-24H,10-11,13-14H2,1-2H3,(H,31,35)
InChIKeyKOZVIKJPMUVZRX-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.41
Rot. Bonds6

About 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 87478080) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID87478080
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(c4ccccc4)C(F)F)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C26H25F3N4O3/c1-15-16(2)25(35)31-30-21(15)13-17-8-9-20(27)19(12-17)26(36)32-10-11-33(22(34)14-32)23(24(28)29)18-6-4-3-5-7-18/h3-9,12,23-24H,10-11,13-14H2,1-2H3,(H,31,35)
InChIKeyKOZVIKJPMUVZRX-UHFFFAOYSA-N
XLogP3.41
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one with MolForge

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Related Compounds

3-[[3-[4-[(1R)-2,2-difluoro-1-phenylethyl]-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87478082
3-[[4-fluoro-3-[3-oxo-4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171923553
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174
3-[[3-[4-(4-chlorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68502453
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-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
3-[[4-fluoro-3-[3-oxo-4-[(4-phenyloxan-4-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68503585
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 162068226
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
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-[[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68504975

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 87478080) is 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(c4ccccc4)C(F)F)C(=O)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is KOZVIKJPMUVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-15-16(2)25(35)31-30-21(15)13-17-8-9-20(27)19(12-17)26(36)32-10-11-33(22(34)14-32)23(24(28)29)18-6-4-3-5-7-18/h3-9,12,23-24H,10-11,13-14H2,1-2H3,(H,31,35).
What are the key properties of 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 498.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(2,2-difluoro-1-phenylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 87478080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).