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

C39H38F7N5O4 — CID 153291627

IUPAC6-[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
SMILESN#Cc1ccc(C(CC(=O)OCCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C39H38F7N5O4/c40-33-12-9-25(20-34-29-7-3-4-8-30(29)36(53)49-48-34)19-31(33)37(54)51-16-14-50(15-17-51)13-5-1-2-6-18-55-35(52)22-28(23-38(41,42)43)26-10-11-27(24-47)32(21-26)39(44,45)46/h3-4,7-12,19,21,28H,1-2,5-6,13-18,20,22-23H2,(H,49,53)
InChIKeyWPHKNSHGXWPSOJ-UHFFFAOYSA-N
MW773.75 g/mol
LogP7.53
Rot. Bonds14

About 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

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 (PubChem CID 153291627) has the molecular formula C39H38F7N5O4 and a molecular weight of 773.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID153291627
Molecular FormulaC39H38F7N5O4
Molecular Weight773.75 g/mol
Exact Mass773.28
IUPAC Name6-[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
SMILESN#Cc1ccc(C(CC(=O)OCCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C39H38F7N5O4/c40-33-12-9-25(20-34-29-7-3-4-8-30(29)36(53)49-48-34)19-31(33)37(54)51-16-14-50(15-17-51)13-5-1-2-6-18-55-35(52)22-28(23-38(41,42)43)26-10-11-27(24-47)32(21-26)39(44,45)46/h3-4,7-12,19,21,28H,1-2,5-6,13-18,20,22-23H2,(H,49,53)
InChIKeyWPHKNSHGXWPSOJ-UHFFFAOYSA-N
XLogP7.53
TPSA119.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.75
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[3-[3-fluoro-4-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]ethoxy]ethylamino]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 149289147
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 153365235
6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
CID 162515622
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
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(C(CC(=O)OCCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WPHKNSHGXWPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F7N5O4/c40-33-12-9-25(20-34-29-7-3-4-8-30(29)36(53)49-48-34)19-31(33)37(54)51-16-14-50(15-17-51)13-5-1-2-6-18-55-35(52)22-28(23-38(41,42)43)26-10-11-27(24-47)32(21-26)39(44,45)46/h3-4,7-12,19,21,28H,1-2,5-6,13-18,20,22-23H2,(H,49,53).
What are the key properties of 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?
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 has a molecular weight of 773.75 g/mol, XLogP of 7.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153291627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).