6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C23H20F5N3O2 — CID 134279087

IUPAC6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F2N3.C2HF3O2/c22-15-3-1-4-16(11-15)25-9-7-14(8-10-25)21-20-17(5-2-6-18(20)23)19-12-24-13-26(19)21;3-2(4,5)1(6)7/h1-6,11-14,21H,7-10H2;(H,6,7)
InChIKeySZXGNJLGDNLYFD-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.28
Rot. Bonds2

About 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279087) has the molecular formula C23H20F5N3O2 and a molecular weight of 465.42 g/mol. Its IUPAC name is 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279087
Molecular FormulaC23H20F5N3O2
Molecular Weight465.42 g/mol
Exact Mass465.15
IUPAC Name6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F2N3.C2HF3O2/c22-15-3-1-4-16(11-15)25-9-7-14(8-10-25)21-20-17(5-2-6-18(20)23)19-12-24-13-26(19)21;3-2(4,5)1(6)7/h1-6,11-14,21H,7-10H2;(H,6,7)
InChIKeySZXGNJLGDNLYFD-UHFFFAOYSA-N
XLogP5.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279087) is 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is SZXGNJLGDNLYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3.C2HF3O2/c22-15-3-1-4-16(11-15)25-9-7-14(8-10-25)21-20-17(5-2-6-18(20)23)19-12-24-13-26(19)21;3-2(4,5)1(6)7/h1-6,11-14,21H,7-10H2;(H,6,7).
What are the key properties of 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 465.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).