3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C16H18F3N3O2 — CID 156903080

IUPAC3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C16H18F3N3O2/c1-10(2)22-8-7-13(9-22)23-12-5-3-11(4-6-12)14-20-15(24-21-14)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyOURHGDNQGGZFDR-ZDUSSCGKSA-N
MW341.33 g/mol
LogP3.62
Rot. Bonds4

About 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 156903080) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID156903080
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C16H18F3N3O2/c1-10(2)22-8-7-13(9-22)23-12-5-3-11(4-6-12)14-20-15(24-21-14)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyOURHGDNQGGZFDR-ZDUSSCGKSA-N
XLogP3.62
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461433
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
pyrimidin-5-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461674
(2-fluorophenyl)-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461668
tert-butyl 3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidine-1-carboxylate
CID 146461746
3-[6-[(3R)-1-ethylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162786387
3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461620
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461457
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 156903080) is 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CC(C)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is OURHGDNQGGZFDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-10(2)22-8-7-13(9-22)23-12-5-3-11(4-6-12)14-20-15(24-21-14)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 341.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 156903080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).