3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C27H29F7N4O5 — CID 87477708

IUPAC3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1c(Cc2ccc(F)c(C(=O)N3CCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F4N4O3.C2HF3O2/c1-2-17-20(30-31-23(35)22(17)25(27,28)29)13-15-8-9-19(26)18(12-15)24(36)32-10-11-33(21(34)14-32)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,31,35);(H,6,7)
InChIKeyPJLOVMJXVQCLPR-UHFFFAOYSA-N
MW622.54 g/mol
LogP4.33
Rot. Bonds5

About 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 87477708) has the molecular formula C27H29F7N4O5 and a molecular weight of 622.54 g/mol. Its IUPAC name is 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID87477708
Molecular FormulaC27H29F7N4O5
Molecular Weight622.54 g/mol
Exact Mass622.20
IUPAC Name3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1c(Cc2ccc(F)c(C(=O)N3CCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28F4N4O3.C2HF3O2/c1-2-17-20(30-31-23(35)22(17)25(27,28)29)13-15-8-9-19(26)18(12-15)24(36)32-10-11-33(21(34)14-32)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,31,35);(H,6,7)
InChIKeyPJLOVMJXVQCLPR-UHFFFAOYSA-N
XLogP4.33
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173
3-[[4-fluoro-3-[4-[(1S,3R)-3-fluorocyclopentyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 173088399
3-[[3-[4-(2,2-dimethyloxan-4-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 68502303
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930250
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
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
(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
3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 68500560
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
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-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 87477708) is 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1c(Cc2ccc(F)c(C(=O)N3CCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PJLOVMJXVQCLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3.C2HF3O2/c1-2-17-20(30-31-23(35)22(17)25(27,28)29)13-15-8-9-19(26)18(12-15)24(36)32-10-11-33(21(34)14-32)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h8-9,12,16H,2-7,10-11,13-14H2,1H3,(H,31,35);(H,6,7).
What are the key properties of 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 622.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87477708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).