N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide

C21H22FN3O5 — CID 53055687

IUPACN-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCc2noc(-c3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C21H22FN3O5/c1-25(21(26)13-11-16(27-2)19(29-4)17(12-13)28-3)10-9-18-23-20(30-24-18)14-7-5-6-8-15(14)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKEYPGCOBYSHLBB-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.22
Rot. Bonds8

About N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 53055687) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID53055687
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCc2noc(-c3ccccc3F)n2)cc(OC)c1OC
InChIInChI=1S/C21H22FN3O5/c1-25(21(26)13-11-16(27-2)19(29-4)17(12-13)28-3)10-9-18-23-20(30-24-18)14-7-5-6-8-15(14)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyKEYPGCOBYSHLBB-UHFFFAOYSA-N
XLogP3.22
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N-methyl-2-phenylacetamide
CID 53032865
N-[(2-fluorophenyl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 4780408
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 53055889
4-fluoro-N-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765653
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055634
N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N,3-dimethylbenzamide
CID 53055748
2,6-difluoro-N-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765645
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
3,5-dimethoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765669
3-chloro-N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 53055744
2,6-difluoro-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765620

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 53055687) is N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CCc2noc(-c3ccccc3F)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is KEYPGCOBYSHLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-25(21(26)13-11-16(27-2)19(29-4)17(12-13)28-3)10-9-18-23-20(30-24-18)14-7-5-6-8-15(14)22/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 415.42 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 53055687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).