3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide

C22H23FN4O4 — CID 55893467

IUPAC3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H23FN4O4/c1-27(2)22(29)15-9-12-18(30-3)17(13-15)24-19(28)5-4-6-20-25-21(26-31-20)14-7-10-16(23)11-8-14/h7-13H,4-6H2,1-3H3,(H,24,28)
InChIKeyPLNYNTOTROKHNH-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.55
Rot. Bonds8

About 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide

3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 55893467) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID55893467
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)CCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C22H23FN4O4/c1-27(2)22(29)15-9-12-18(30-3)17(13-15)24-19(28)5-4-6-20-25-21(26-31-20)14-7-10-16(23)11-8-14/h7-13H,4-6H2,1-3H3,(H,24,28)
InChIKeyPLNYNTOTROKHNH-UHFFFAOYSA-N
XLogP3.55
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide (CID 55893467) is 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1NC(=O)CCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is PLNYNTOTROKHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-27(2)22(29)15-9-12-18(30-3)17(13-15)24-19(28)5-4-6-20-25-21(26-31-20)14-7-10-16(23)11-8-14/h7-13H,4-6H2,1-3H3,(H,24,28).
What are the key properties of 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide?
3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 426.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 55893467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).