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

C26H25ClF3N3O — CID 58415489

IUPAC3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCC(C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nc(C(F)(F)F)cn21
InChIInChI=1S/C26H25ClF3N3O/c1-16-7-8-17(2)33(16)23(34)13-14-25(18-9-11-19(27)12-10-18)21-6-4-3-5-20(21)24-31-22(15-32(24)25)26(28,29)30/h3-6,9-12,15-17H,7-8,13-14H2,1-2H3
InChIKeyQPXDRHYPONPGGM-UHFFFAOYSA-N
MW487.95 g/mol
LogP6.51
Rot. Bonds4

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

3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one (PubChem CID 58415489) has the molecular formula C26H25ClF3N3O and a molecular weight of 487.95 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one
PubChem CID58415489
Molecular FormulaC26H25ClF3N3O
Molecular Weight487.95 g/mol
Exact Mass487.16
IUPAC Name3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCC(C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nc(C(F)(F)F)cn21
InChIInChI=1S/C26H25ClF3N3O/c1-16-7-8-17(2)33(16)23(34)13-14-25(18-9-11-19(27)12-10-18)21-6-4-3-5-20(21)24-31-22(15-32(24)25)26(28,29)30/h3-6,9-12,15-17H,7-8,13-14H2,1-2H3
InChIKeyQPXDRHYPONPGGM-UHFFFAOYSA-N
XLogP6.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one (CID 58415489) is 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one is CC1CCC(C)N1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nc(C(F)(F)F)cn21.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is QPXDRHYPONPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O/c1-16-7-8-17(2)33(16)23(34)13-14-25(18-9-11-19(27)12-10-18)21-6-4-3-5-20(21)24-31-22(15-32(24)25)26(28,29)30/h3-6,9-12,15-17H,7-8,13-14H2,1-2H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one?
3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one has a molecular weight of 487.95 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[1,2-b]isoindol-5-yl]-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 58415489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).