[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate

C23H23F7N4O5 — CID 151453330

IUPAC[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1=C(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)N(OC(=O)C(F)(F)F)NC(=O)C1C
InChIInChI=1S/C23H23F7N4O5/c1-11-8-32(9-18(35)33(11)10-22(25,26)27)20(37)15-6-14(4-5-16(15)24)7-17-12(2)13(3)19(36)31-34(17)39-21(38)23(28,29)30/h4-6,11,13H,7-10H2,1-3H3,(H,31,36)
InChIKeyPGYBCMQOQNZUFU-UHFFFAOYSA-N
MW568.45 g/mol
LogP2.88
Rot. Bonds5

About [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate

[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 151453330) has the molecular formula C23H23F7N4O5 and a molecular weight of 568.45 g/mol. Its IUPAC name is [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID151453330
Molecular FormulaC23H23F7N4O5
Molecular Weight568.45 g/mol
Exact Mass568.16
IUPAC Name[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate
SMILESCC1=C(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)N(OC(=O)C(F)(F)F)NC(=O)C1C
InChIInChI=1S/C23H23F7N4O5/c1-11-8-32(9-18(35)33(11)10-22(25,26)27)20(37)15-6-14(4-5-16(15)24)7-17-12(2)13(3)19(36)31-34(17)39-21(38)23(28,29)30/h4-6,11,13H,7-10H2,1-3H3,(H,31,36)
InChIKeyPGYBCMQOQNZUFU-UHFFFAOYSA-N
XLogP2.88
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate (CID 151453330) is [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate is CC1=C(Cc2ccc(F)c(C(=O)N3CC(=O)N(CC(F)(F)F)C(C)C3)c2)N(OC(=O)C(F)(F)F)NC(=O)C1C.
What is the InChIKey of [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PGYBCMQOQNZUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N4O5/c1-11-8-32(9-18(35)33(11)10-22(25,26)27)20(37)15-6-14(4-5-16(15)24)7-17-12(2)13(3)19(36)31-34(17)39-21(38)23(28,29)30/h4-6,11,13H,7-10H2,1-3H3,(H,31,36).
What are the key properties of [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate?
[3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 568.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-fluoro-3-[3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-6-oxo-1,5-dihydropyridazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 151453330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).