1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one

C28H30F3N3O — CID 155552799

IUPAC1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H30F3N3O/c29-28(30,31)22-11-13-23(14-12-22)33-19-17-32(18-20-33)15-3-1-2-4-16-34-25-10-6-8-21-7-5-9-24(26(21)25)27(34)35/h5-14H,1-4,15-20H2
InChIKeyPPFOWMXZBSOTKT-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.20
Rot. Bonds8

About 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one

1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one (PubChem CID 155552799) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
PubChem CID155552799
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H30F3N3O/c29-28(30,31)22-11-13-23(14-12-22)33-19-17-32(18-20-33)15-3-1-2-4-16-34-25-10-6-8-21-7-5-9-24(26(21)25)27(34)35/h5-14H,1-4,15-20H2
InChIKeyPPFOWMXZBSOTKT-UHFFFAOYSA-N
XLogP6.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
CID 9170740
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59810985

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one (CID 155552799) is 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
The InChIKey is PPFOWMXZBSOTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c29-28(30,31)22-11-13-23(14-12-22)33-19-17-32(18-20-33)15-3-1-2-4-16-34-25-10-6-8-21-7-5-9-24(26(21)25)27(34)35/h5-14H,1-4,15-20H2.
What are the key properties of 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one?
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one has a molecular weight of 481.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155552799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).