4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide

C22H22F3N3O4 — CID 46460562

IUPAC4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)NC(C)c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H22F3N3O4/c1-14(15-6-12-18(13-7-15)31-22(23,24)25)26-19(29)4-3-5-20-27-21(28-32-20)16-8-10-17(30-2)11-9-16/h6-14H,3-5H2,1-2H3,(H,26,29)
InChIKeyLPEQZOPKSYNEDV-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.84
Rot. Bonds9

About 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide

4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide (PubChem CID 46460562) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
PubChem CID46460562
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
SMILESCOc1ccc(-c2noc(CCCC(=O)NC(C)c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H22F3N3O4/c1-14(15-6-12-18(13-7-15)31-22(23,24)25)26-19(29)4-3-5-20-27-21(28-32-20)16-8-10-17(30-2)11-9-16/h6-14H,3-5H2,1-2H3,(H,26,29)
InChIKeyLPEQZOPKSYNEDV-UHFFFAOYSA-N
XLogP4.84
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 133200589
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 23613878
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
CID 55692680
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 55649353
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 55797848
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
N-(3,3-diphenylpropyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38706011

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The IUPAC name of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide (CID 46460562) is 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide is COc1ccc(-c2noc(CCCC(=O)NC(C)c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The InChIKey is LPEQZOPKSYNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-14(15-6-12-18(13-7-15)31-22(23,24)25)26-19(29)4-3-5-20-27-21(28-32-20)16-8-10-17(30-2)11-9-16/h6-14H,3-5H2,1-2H3,(H,26,29).
What are the key properties of 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide has a molecular weight of 449.43 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide is sourced from PubChem (CID 46460562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).