4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide

C22H21F4N3O3 — CID 46453199

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H21F4N3O3/c23-18-10-8-17(9-11-18)21-28-20(32-29-21)3-1-2-19(30)27-12-15-4-6-16(7-5-15)13-31-14-22(24,25)26/h4-11H,1-3,12-14H2,(H,27,30)
InChIKeyMQJFBRDWQBZMMO-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.59
Rot. Bonds10

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide (PubChem CID 46453199) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide
PubChem CID46453199
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C22H21F4N3O3/c23-18-10-8-17(9-11-18)21-28-20(32-29-21)3-1-2-19(30)27-12-15-4-6-16(7-5-15)13-31-14-22(24,25)26/h4-11H,1-3,12-14H2,(H,27,30)
InChIKeyMQJFBRDWQBZMMO-UHFFFAOYSA-N
XLogP4.59
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
N-[[6-(diethylamino)-3-pyridinyl]methyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55848686
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylbutanamide
CID 38886258
4-(2-fluorophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 110632193
N-[(4-fluorophenyl)methyl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 71821682
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]butanamide
CID 55713460
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-hydroxy-2-methylpropan-2-yl)butanamide
CID 110000563
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butanamide
CID 47087997

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide (CID 46453199) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide is O=C(CCCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide?
The InChIKey is MQJFBRDWQBZMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c23-18-10-8-17(9-11-18)21-28-20(32-29-21)3-1-2-19(30)27-12-15-4-6-16(7-5-15)13-31-14-22(24,25)26/h4-11H,1-3,12-14H2,(H,27,30).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide has a molecular weight of 451.42 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 46453199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).