5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one

C24H24F3N3O4 — CID 123828484

IUPAC5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
SMILESCCn1c(O)c(C)n(Cc2ccc(-c3ccc4c(c3)CN(CC(O)C(F)(F)F)C4=O)cc2)c1=O
InChIInChI=1S/C24H24F3N3O4/c1-3-29-21(32)14(2)30(23(29)34)11-15-4-6-16(7-5-15)17-8-9-19-18(10-17)12-28(22(19)33)13-20(31)24(25,26)27/h4-10,20,31-32H,3,11-13H2,1-2H3
InChIKeyQGTVPWKKMFNCLD-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.28
Rot. Bonds6

About 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one

5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one (PubChem CID 123828484) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
PubChem CID123828484
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
SMILESCCn1c(O)c(C)n(Cc2ccc(-c3ccc4c(c3)CN(CC(O)C(F)(F)F)C4=O)cc2)c1=O
InChIInChI=1S/C24H24F3N3O4/c1-3-29-21(32)14(2)30(23(29)34)11-15-4-6-16(7-5-15)17-8-9-19-18(10-17)12-28(22(19)33)13-20(31)24(25,26)27/h4-10,20,31-32H,3,11-13H2,1-2H3
InChIKeyQGTVPWKKMFNCLD-UHFFFAOYSA-N
XLogP3.28
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one (CID 123828484) is 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one is CCn1c(O)c(C)n(Cc2ccc(-c3ccc4c(c3)CN(CC(O)C(F)(F)F)C4=O)cc2)c1=O.
What is the InChIKey of 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one?
The InChIKey is QGTVPWKKMFNCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-29-21(32)14(2)30(23(29)34)11-15-4-6-16(7-5-15)17-8-9-19-18(10-17)12-28(22(19)33)13-20(31)24(25,26)27/h4-10,20,31-32H,3,11-13H2,1-2H3.
What are the key properties of 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one?
5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one has a molecular weight of 475.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 123828484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).