6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C27H29F4N5O2 — CID 134279100

IUPAC6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccc(N4CCNCC4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28FN5.C2HF3O2/c26-22-3-1-2-21-23-16-28-17-31(23)25(24(21)22)18-8-12-29(13-9-18)19-4-6-20(7-5-19)30-14-10-27-11-15-30;3-2(4,5)1(6)7/h1-7,16-18,25,27H,8-15H2;(H,6,7)
InChIKeyRQGSUIIURXTWPY-UHFFFAOYSA-N
MW531.55 g/mol
LogP4.55
Rot. Bonds3

About 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279100) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279100
Molecular FormulaC27H29F4N5O2
Molecular Weight531.55 g/mol
Exact Mass531.23
IUPAC Name6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccc(N4CCNCC4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28FN5.C2HF3O2/c26-22-3-1-2-21-23-16-28-17-31(23)25(24(21)22)18-8-12-29(13-9-18)19-4-6-20(7-5-19)30-14-10-27-11-15-30;3-2(4,5)1(6)7/h1-7,16-18,25,27H,8-15H2;(H,6,7)
InChIKeyRQGSUIIURXTWPY-UHFFFAOYSA-N
XLogP4.55
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279100) is 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ccc(N4CCNCC4)cc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is RQGSUIIURXTWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5.C2HF3O2/c26-22-3-1-2-21-23-16-28-17-31(23)25(24(21)22)18-8-12-29(13-9-18)19-4-6-20(7-5-19)30-14-10-27-11-15-30;3-2(4,5)1(6)7/h1-7,16-18,25,27H,8-15H2;(H,6,7).
What are the key properties of 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 531.55 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-(4-piperazin-1-ylphenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).