N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C21H20F3N3O2 — CID 15989736

IUPACN-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2/c1-3-27(17-6-4-5-16(13-17)21(22,23)24)19(28)12-11-18-25-20(26-29-18)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3
InChIKeyUPBSGUUZVZHTNM-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.05
Rot. Bonds6

About N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 15989736) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID15989736
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2/c1-3-27(17-6-4-5-16(13-17)21(22,23)24)19(28)12-11-18-25-20(26-29-18)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3
InChIKeyUPBSGUUZVZHTNM-UHFFFAOYSA-N
XLogP5.05
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 15989736) is N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is CCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is UPBSGUUZVZHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-27(17-6-4-5-16(13-17)21(22,23)24)19(28)12-11-18-25-20(26-29-18)15-9-7-14(2)8-10-15/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 403.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 15989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).