N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide

C20H16F3N3O4 — CID 100756022

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)13-3-1-2-12(10-13)19-25-18(30-26-19)7-6-17(27)24-14-4-5-15-16(11-14)29-9-8-28-15/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyNFSOAWHWSQUVKO-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.10
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 100756022) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID100756022
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)13-3-1-2-12(10-13)19-25-18(30-26-19)7-6-17(27)24-14-4-5-15-16(11-14)29-9-8-28-15/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyNFSOAWHWSQUVKO-UHFFFAOYSA-N
XLogP4.10
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762518
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100759554
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
N-(2,5-dichlorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755858
N-(oxolan-2-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 133200584
N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
CID 55570611
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-(2-phenylsulfanylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756344
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 24949375
N-[(1R)-1-phenylethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755550
N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 100756022) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(-c2cccc(C(F)(F)F)c2)no1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is NFSOAWHWSQUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c21-20(22,23)13-3-1-2-12(10-13)19-25-18(30-26-19)7-6-17(27)24-14-4-5-15-16(11-14)29-9-8-28-15/h1-5,10-11H,6-9H2,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 419.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 100756022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).