3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide

C22H22FN5O3 — CID 41269960

IUPAC3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C22H22FN5O3/c23-16-6-3-14(4-7-16)22-26-20(31-27-22)10-9-19(29)25-17-13-15(21(24)30)5-8-18(17)28-11-1-2-12-28/h3-8,13H,1-2,9-12H2,(H2,24,30)(H,25,29)
InChIKeyQYSRWBTYIDZEHJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.15
Rot. Bonds7

About 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide

3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 41269960) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID41269960
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C22H22FN5O3/c23-16-6-3-14(4-7-16)22-26-20(31-27-22)10-9-19(29)25-17-13-15(21(24)30)5-8-18(17)28-11-1-2-12-28/h3-8,13H,1-2,9-12H2,(H2,24,30)(H,25,29)
InChIKeyQYSRWBTYIDZEHJ-UHFFFAOYSA-N
XLogP3.15
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-piperidin-1-ylbenzamide
CID 55552771
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566612
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18266633
N-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26687929
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16597590
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-piperidin-1-ylphenyl)propanamide
CID 36770643
N-(2,4-difluorophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100754817
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
2,4-difluoro-5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 56570825
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(3-propyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55531183
4-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 100759667

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide (CID 41269960) is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1.
What is the InChIKey of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is QYSRWBTYIDZEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-16-6-3-14(4-7-16)22-26-20(31-27-22)10-9-19(29)25-17-13-15(21(24)30)5-8-18(17)28-11-1-2-12-28/h3-8,13H,1-2,9-12H2,(H2,24,30)(H,25,29).
What are the key properties of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide?
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 423.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 41269960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).