3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C23H22FN5O2 — CID 53031784

IUPAC3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-15-4-5-17(12-18(15)24)23-26-22(27-31-23)16-6-7-20-19(13-16)25-14-29(20)11-8-21(30)28-9-2-3-10-28/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyDYFMXOXBMKFOLT-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.21
Rot. Bonds5

About 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 53031784) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID53031784
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1F
InChIInChI=1S/C23H22FN5O2/c1-15-4-5-17(12-18(15)24)23-26-22(27-31-23)16-6-7-20-19(13-16)25-14-29(20)11-8-21(30)28-9-2-3-10-28/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyDYFMXOXBMKFOLT-UHFFFAOYSA-N
XLogP4.21
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 53031784) is 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1F.
What is the InChIKey of 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DYFMXOXBMKFOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-4-5-17(12-18(15)24)23-26-22(27-31-23)16-6-7-20-19(13-16)25-14-29(20)11-8-21(30)28-9-2-3-10-28/h4-7,12-14H,2-3,8-11H2,1H3.
What are the key properties of 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 419.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 53031784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).