4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C41H36F4N6O5S — CID 158065357

IUPAC4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(CCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1
InChIInChI=1S/C41H36F4N6O5S/c42-33-13-9-26(22-34-29-5-1-2-6-30(29)38(53)48-47-34)20-31(33)40(54)50-18-16-49(17-19-50)15-3-4-25-7-11-28(12-8-25)39-46-35(24-57-39)37(52)23-27-10-14-36(51(55)56)32(21-27)41(43,44)45/h1-2,5-14,20-21,35H,3-4,15-19,22-24H2,(H,48,53)
InChIKeyFLDRNDXDTDMHOF-UHFFFAOYSA-N
MW800.84 g/mol
LogP6.64
Rot. Bonds12

About 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 158065357) has the molecular formula C41H36F4N6O5S and a molecular weight of 800.84 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID158065357
Molecular FormulaC41H36F4N6O5S
Molecular Weight800.84 g/mol
Exact Mass800.24
IUPAC Name4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(CCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1
InChIInChI=1S/C41H36F4N6O5S/c42-33-13-9-26(22-34-29-5-1-2-6-30(29)38(53)48-47-34)20-31(33)40(54)50-18-16-49(17-19-50)15-3-4-25-7-11-28(12-8-25)39-46-35(24-57-39)37(52)23-27-10-14-36(51(55)56)32(21-27)41(43,44)45/h1-2,5-14,20-21,35H,3-4,15-19,22-24H2,(H,48,53)
InChIKeyFLDRNDXDTDMHOF-UHFFFAOYSA-N
XLogP6.64
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-[3-[2-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenoxy]ethoxy]propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 160505014
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]hexyl 3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5,5-trifluoropentanoate
CID 153291627
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[3-(4-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethylamino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153291456

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 158065357) is 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(CCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is FLDRNDXDTDMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F4N6O5S/c42-33-13-9-26(22-34-29-5-1-2-6-30(29)38(53)48-47-34)20-31(33)40(54)50-18-16-49(17-19-50)15-3-4-25-7-11-28(12-8-25)39-46-35(24-57-39)37(52)23-27-10-14-36(51(55)56)32(21-27)41(43,44)45/h1-2,5-14,20-21,35H,3-4,15-19,22-24H2,(H,48,53).
What are the key properties of 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 800.84 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[3-[4-[4-[2-[4-nitro-3-(trifluoromethyl)phenyl]acetyl]-4,5-dihydro-1,3-thiazol-2-yl]phenyl]propyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 158065357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).