1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

C28H34F3N3O2 — CID 69143559

IUPAC1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
SMILESCC(C)Oc1ccc2cn(C(=O)CCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C28H34F3N3O2/c1-21(2)36-26-11-10-22-19-34(20-23(22)17-26)27(35)9-4-3-5-12-32-13-15-33(16-14-32)25-8-6-7-24(18-25)28(29,30)31/h6-8,10-11,17-21H,3-5,9,12-16H2,1-2H3
InChIKeyVCGMITAUBYUBIR-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.47
Rot. Bonds9

About 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 69143559) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
PubChem CID69143559
Molecular FormulaC28H34F3N3O2
Molecular Weight501.59 g/mol
Exact Mass501.26
IUPAC Name1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
SMILESCC(C)Oc1ccc2cn(C(=O)CCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1
InChIInChI=1S/C28H34F3N3O2/c1-21(2)36-26-11-10-22-19-34(20-23(22)17-26)27(35)9-4-3-5-12-32-13-15-33(16-14-32)25-8-6-7-24(18-25)28(29,30)31/h6-8,10-11,17-21H,3-5,9,12-16H2,1-2H3
InChIKeyVCGMITAUBYUBIR-UHFFFAOYSA-N
XLogP6.47
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 69143559) is 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is CC(C)Oc1ccc2cn(C(=O)CCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2c1.
What is the InChIKey of 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is VCGMITAUBYUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-21(2)36-26-11-10-22-19-34(20-23(22)17-26)27(35)9-4-3-5-12-32-13-15-33(16-14-32)25-8-6-7-24(18-25)28(29,30)31/h6-8,10-11,17-21H,3-5,9,12-16H2,1-2H3.
What are the key properties of 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?
1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 501.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yloxyisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 69143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).