3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

C20H16F5N3O2 — CID 86970981

IUPAC3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1cc(-c2noc(CCC(=O)NC(c3ccc(F)cc3)C(F)(F)F)n2)ccc1F
InChIInChI=1S/C20H16F5N3O2/c1-11-10-13(4-7-15(11)22)19-27-17(30-28-19)9-8-16(29)26-18(20(23,24)25)12-2-5-14(21)6-3-12/h2-7,10,18H,8-9H2,1H3,(H,26,29)
InChIKeyMBTCBPYGQIORHF-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.68
Rot. Bonds6

About 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 86970981) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID86970981
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1cc(-c2noc(CCC(=O)NC(c3ccc(F)cc3)C(F)(F)F)n2)ccc1F
InChIInChI=1S/C20H16F5N3O2/c1-11-10-13(4-7-15(11)22)19-27-17(30-28-19)9-8-16(29)26-18(20(23,24)25)12-2-5-14(21)6-3-12/h2-7,10,18H,8-9H2,1H3,(H,26,29)
InChIKeyMBTCBPYGQIORHF-UHFFFAOYSA-N
XLogP4.68
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
2-cyclopropyl-2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]acetic acid
CID 119213412
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylsulfonylpropanamide
CID 146154133
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55782988
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpropanamide
CID 119389757
N-(3-aminopropyl)-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119408374
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]propanamide
CID 55960365
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915
N-[1-(4-chlorophenyl)ethyl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133200580

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (CID 86970981) is 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is Cc1cc(-c2noc(CCC(=O)NC(c3ccc(F)cc3)C(F)(F)F)n2)ccc1F.
What is the InChIKey of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is MBTCBPYGQIORHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-11-10-13(4-7-15(11)22)19-27-17(30-28-19)9-8-16(29)26-18(20(23,24)25)12-2-5-14(21)6-3-12/h2-7,10,18H,8-9H2,1H3,(H,26,29).
What are the key properties of 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 425.36 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 86970981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).