5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

C28H27F2N5O3 — CID 154948428

IUPAC5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C28H27F2N5O3/c1-15-27(16(2)38-32-15)18-4-7-24-23(12-18)31-28(35(24)20-10-11-33(14-20)17(3)36)25-8-9-26(37)34(25)19-5-6-21(29)22(30)13-19/h4-7,12-13,20,25H,8-11,14H2,1-3H3
InChIKeyFOEOOMHOUHTKOO-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.25
Rot. Bonds4

About 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (PubChem CID 154948428) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
PubChem CID154948428
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1
InChIInChI=1S/C28H27F2N5O3/c1-15-27(16(2)38-32-15)18-4-7-24-23(12-18)31-28(35(24)20-10-11-33(14-20)17(3)36)25-8-9-26(37)34(25)19-5-6-21(29)22(30)13-19/h4-7,12-13,20,25H,8-11,14H2,1-3H3
InChIKeyFOEOOMHOUHTKOO-UHFFFAOYSA-N
XLogP5.25
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (CID 154948428) is 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is CC(=O)N1CCC(n2c(C3CCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)C1.
What is the InChIKey of 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The InChIKey is FOEOOMHOUHTKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-15-27(16(2)38-32-15)18-4-7-24-23(12-18)31-28(35(24)20-10-11-33(14-20)17(3)36)25-8-9-26(37)34(25)19-5-6-21(29)22(30)13-19/h4-7,12-13,20,25H,8-11,14H2,1-3H3.
What are the key properties of 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one has a molecular weight of 519.55 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 154948428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).