[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

C28H31F4N4O5+ — CID 91273024

IUPAC[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N(C3CC4CCC3C4)C(C)C2)c1
InChIInChI=1S/C28H30F4N4O5/c1-14-12-34(13-24(37)35(14)23-11-17-4-6-19(23)8-17)26(39)20-9-18(5-7-21(20)29)10-22-15(2)16(3)25(38)33-36(22)41-27(40)28(30,31)32/h5,7,9,14,17,19,23H,4,6,8,10-13H2,1-3H3/p+1
InChIKeySVCYQQDPCOBFRC-UHFFFAOYSA-O
MW579.57 g/mol
LogP2.39
Rot. Bonds5

About [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate

[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (PubChem CID 91273024) has the molecular formula C28H31F4N4O5+ and a molecular weight of 579.57 g/mol. Its IUPAC name is [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
PubChem CID91273024
Molecular FormulaC28H31F4N4O5+
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N(C3CC4CCC3C4)C(C)C2)c1
InChIInChI=1S/C28H30F4N4O5/c1-14-12-34(13-24(37)35(14)23-11-17-4-6-19(23)8-17)26(39)20-9-18(5-7-21(20)29)10-22-15(2)16(3)25(38)33-36(22)41-27(40)28(30,31)32/h5,7,9,14,17,19,23H,4,6,8,10-13H2,1-3H3/p+1
InChIKeySVCYQQDPCOBFRC-UHFFFAOYSA-O
XLogP2.39
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate (CID 91273024) is [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is Cc1c(C)c(=O)[nH][n+](OC(=O)C(F)(F)F)c1Cc1ccc(F)c(C(=O)N2CC(=O)N(C3CC4CCC3C4)C(C)C2)c1.
What is the InChIKey of [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SVCYQQDPCOBFRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F4N4O5/c1-14-12-34(13-24(37)35(14)23-11-17-4-6-19(23)8-17)26(39)20-9-18(5-7-21(20)29)10-22-15(2)16(3)25(38)33-36(22)41-27(40)28(30,31)32/h5,7,9,14,17,19,23H,4,6,8,10-13H2,1-3H3/p+1.
What are the key properties of [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate?
[3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 579.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[4-(2-bicyclo[2.2.1]heptanyl)-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-6-oxo-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91273024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).