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

C23H21F4N3O2 — CID 134279084

IUPAC6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN3.C2HF3O2/c22-18-8-4-7-17-19-13-23-14-25(19)21(20(17)18)15-9-11-24(12-10-15)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-8,13-15,21H,9-12H2;(H,6,7)
InChIKeySNHFMBOKOHNFIA-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.14
Rot. Bonds2

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

6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279084) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279084
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN3.C2HF3O2/c22-18-8-4-7-17-19-13-23-14-25(19)21(20(17)18)15-9-11-24(12-10-15)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-8,13-15,21H,9-12H2;(H,6,7)
InChIKeySNHFMBOKOHNFIA-UHFFFAOYSA-N
XLogP5.14
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.14
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-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279084) is 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ccccc3)CC1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is SNHFMBOKOHNFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3.C2HF3O2/c22-18-8-4-7-17-19-13-23-14-25(19)21(20(17)18)15-9-11-24(12-10-15)16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-8,13-15,21H,9-12H2;(H,6,7).
What are the key properties of 6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 447.43 g/mol, XLogP of 5.14, 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-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).