[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

C25H22F9N4O5+ — CID 87477987

IUPAC[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
SMILESO=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][n+]2OC(=O)C(F)(F)F)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C25H21F9N4O5/c26-18-6-5-13(10-16(18)21(41)36-7-8-37(19(39)12-36)14-3-1-2-4-14)9-15-11-17(23(27,28)25(32,33)34)20(40)35-38(15)43-22(42)24(29,30)31/h5-6,10-11,14H,1-4,7-9,12H2/p+1
InChIKeyTVIMZYZPOGJYAR-UHFFFAOYSA-O
MW629.46 g/mol
LogP2.79
Rot. Bonds6

About [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

[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 (PubChem CID 87477987) has the molecular formula C25H22F9N4O5+ and a molecular weight of 629.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87477987
Molecular FormulaC25H22F9N4O5+
Molecular Weight629.46 g/mol
Exact Mass629.14
IUPAC Name[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
SMILESO=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][n+]2OC(=O)C(F)(F)F)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C25H21F9N4O5/c26-18-6-5-13(10-16(18)21(41)36-7-8-37(19(39)12-36)14-3-1-2-4-14)9-15-11-17(23(27,28)25(32,33)34)20(40)35-38(15)43-22(42)24(29,30)31/h5-6,10-11,14H,1-4,7-9,12H2/p+1
InChIKeyTVIMZYZPOGJYAR-UHFFFAOYSA-O
XLogP2.79
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc(Cc2cc(C(F)(F)C(F)(F)F)c(=O)[nH][n+]2OC(=O)C(F)(F)F)ccc1F)N1CCN(C2CCCC2)C(=O)C1.
What is the InChIKey of [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?
The InChIKey is TVIMZYZPOGJYAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F9N4O5/c26-18-6-5-13(10-16(18)21(41)36-7-8-37(19(39)12-36)14-3-1-2-4-14)9-15-11-17(23(27,28)25(32,33)34)20(40)35-38(15)43-22(42)24(29,30)31/h5-6,10-11,14H,1-4,7-9,12H2/p+1.
What are the key properties of [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?
[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 has a molecular weight of 629.46 g/mol, XLogP of 2.79, 6 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]-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87477987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).