3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C25H23BrF3N3O — CID 46204328

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C25H23BrF3N3O/c26-19-9-7-17(8-10-19)24(21-6-2-1-5-20(21)23-30-13-15-32(23)24)12-11-22(33)31-14-3-4-18(16-31)25(27,28)29/h1-2,5-10,13,15,18H,3-4,11-12,14,16H2
InChIKeyOECYIPPHSRRMAL-UHFFFAOYSA-N
MW518.38 g/mol
LogP6.00
Rot. Bonds4

About 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 46204328) has the molecular formula C25H23BrF3N3O and a molecular weight of 518.38 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID46204328
Molecular FormulaC25H23BrF3N3O
Molecular Weight518.38 g/mol
Exact Mass517.10
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C25H23BrF3N3O/c26-19-9-7-17(8-10-19)24(21-6-2-1-5-20(21)23-30-13-15-32(23)24)12-11-22(33)31-14-3-4-18(16-31)25(27,28)29/h1-2,5-10,13,15,18H,3-4,11-12,14,16H2
InChIKeyOECYIPPHSRRMAL-UHFFFAOYSA-N
XLogP6.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 46204328) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is OECYIPPHSRRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3N3O/c26-19-9-7-17(8-10-19)24(21-6-2-1-5-20(21)23-30-13-15-32(23)24)12-11-22(33)31-14-3-4-18(16-31)25(27,28)29/h1-2,5-10,13,15,18H,3-4,11-12,14,16H2.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 518.38 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46204328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).