N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

C22H21F2N3O4 — CID 55842265

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H21F2N3O4/c23-17-6-4-14(5-7-17)22-26-20(31-27-22)3-1-2-19(28)25-9-8-15-10-18(24)11-16-12-29-13-30-21(15)16/h4-7,10-11H,1-3,8-9,12-13H2,(H,25,28)
InChIKeyMTIXWKBOMKCDNQ-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.56
Rot. Bonds8

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 55842265) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID55842265
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H21F2N3O4/c23-17-6-4-14(5-7-17)22-26-20(31-27-22)3-1-2-19(28)25-9-8-15-10-18(24)11-16-12-29-13-30-21(15)16/h4-7,10-11H,1-3,8-9,12-13H2,(H,25,28)
InChIKeyMTIXWKBOMKCDNQ-UHFFFAOYSA-N
XLogP3.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 46454749
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 110323526
N-[2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]furan-2-carboxamide
CID 55688084
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide
CID 60513001
N-[2-(diethylamino)propyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55973374
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 55841751

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 55842265) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is MTIXWKBOMKCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c23-17-6-4-14(5-7-17)22-26-20(31-27-22)3-1-2-19(28)25-9-8-15-10-18(24)11-16-12-29-13-30-21(15)16/h4-7,10-11H,1-3,8-9,12-13H2,(H,25,28).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 429.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 55842265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).