3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

C25H23F9N4O5 — CID 86646545

IUPAC3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][nH+]2)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C23H22F6N4O3.C2HF3O2/c24-18-6-5-13(9-14-11-17(20(35)31-30-14)22(25,26)23(27,28)29)10-16(18)21(36)32-7-8-33(19(34)12-32)15-3-1-2-4-15;3-2(4,5)1(6)7/h5-6,10-11,15H,1-4,7-9,12H2,(H,31,35);(H,6,7)
InChIKeyBUBGQZGDPNUYFT-UHFFFAOYSA-N
MW630.46 g/mol
LogP2.10
Rot. Bonds5

About 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (PubChem CID 86646545) has the molecular formula C25H23F9N4O5 and a molecular weight of 630.46 g/mol. Its IUPAC name is 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
PubChem CID86646545
Molecular FormulaC25H23F9N4O5
Molecular Weight630.46 g/mol
Exact Mass630.15
IUPAC Name3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][nH+]2)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C23H22F6N4O3.C2HF3O2/c24-18-6-5-13(9-14-11-17(20(35)31-30-14)22(25,26)23(27,28)29)10-16(18)21(36)32-7-8-33(19(34)12-32)15-3-1-2-4-15;3-2(4,5)1(6)7/h5-6,10-11,15H,1-4,7-9,12H2,(H,31,35);(H,6,7)
InChIKeyBUBGQZGDPNUYFT-UHFFFAOYSA-N
XLogP2.10
TPSA127.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
CID 87477987
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-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-1H-quinolin-1-ium-4-one;2,2,2-trifluoroacetate
CID 87361358
3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 68500560
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-[[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
3-[[4-fluoro-3-(3-oxo-4-phenylpiperazine-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 68504905
3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 68505094
[3-[[3-(4-cyclobutyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
CID 154034494
3-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
CID 87474995
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-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-ethyl-4-methyl-6-oxo-1H-pyridazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 150027962

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?
The IUPAC name of 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (CID 86646545) is 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][nH+]2)ccc1F)N1CCN(C2CCCC2)C(=O)C1.
What is the InChIKey of 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?
The InChIKey is BUBGQZGDPNUYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3.C2HF3O2/c24-18-6-5-13(9-14-11-17(20(35)31-30-14)22(25,26)23(27,28)29)10-16(18)21(36)32-7-8-33(19(34)12-32)15-3-1-2-4-15;3-2(4,5)1(6)7/h5-6,10-11,15H,1-4,7-9,12H2,(H,31,35);(H,6,7).
What are the key properties of 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?
3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate has a molecular weight of 630.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 86646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).