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

C43H38F4N6O8S — CID 160505014

IUPAC4-[[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
SMILESO=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(OCCOCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1
InChIInChI=1S/C43H38F4N6O8S/c44-34-11-5-26(23-35-30-3-1-2-4-31(30)40(56)50-49-35)21-32(34)42(57)52-16-14-51(15-17-52)39(55)13-18-60-19-20-61-29-9-7-28(8-10-29)41-48-36(25-62-41)38(54)24-27-6-12-37(53(58)59)33(22-27)43(45,46)47/h1-12,21-22,36H,13-20,23-25H2,(H,50,56)
InChIKeyQSHATRCMMSRAEY-UHFFFAOYSA-N
MW874.87 g/mol
LogP6.02
Rot. Bonds15

About 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

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 (PubChem CID 160505014) has the molecular formula C43H38F4N6O8S and a molecular weight of 874.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID160505014
Molecular FormulaC43H38F4N6O8S
Molecular Weight874.87 g/mol
Exact Mass874.24
IUPAC Name4-[[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
SMILESO=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(OCCOCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1
InChIInChI=1S/C43H38F4N6O8S/c44-34-11-5-26(23-35-30-3-1-2-4-31(30)40(56)50-49-35)21-32(34)42(57)52-16-14-51(15-17-52)39(55)13-18-60-19-20-61-29-9-7-28(8-10-29)41-48-36(25-62-41)38(54)24-27-6-12-37(53(58)59)33(22-27)43(45,46)47/h1-12,21-22,36H,13-20,23-25H2,(H,50,56)
InChIKeyQSHATRCMMSRAEY-UHFFFAOYSA-N
XLogP6.02
TPSA177.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(8S,8aS)-2-[7-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentoxy]-4-nitronaphthalen-1-yl]-8-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 174047686
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-[3-(3-iodophenyl)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 118905690
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
tert-butyl N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 155516995
4-[[3-[4-[3-[2-[4-(4-ethylsulfonyl-2-methylbutan-2-yl)-8-nitro-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethoxy]propanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153291472
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
CID 162116669
CID 162116669
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
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CSC(c2ccc(OCCOCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)=N1.
What is the InChIKey of 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?
The InChIKey is QSHATRCMMSRAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F4N6O8S/c44-34-11-5-26(23-35-30-3-1-2-4-31(30)40(56)50-49-35)21-32(34)42(57)52-16-14-51(15-17-52)39(55)13-18-60-19-20-61-29-9-7-28(8-10-29)41-48-36(25-62-41)38(54)24-27-6-12-37(53(58)59)33(22-27)43(45,46)47/h1-12,21-22,36H,13-20,23-25H2,(H,50,56).
What are the key properties of 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?
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 has a molecular weight of 874.87 g/mol, XLogP of 6.02, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160505014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).