(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C15H16F3N3O2 — CID 124856119

IUPAC(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESC[C@@H](c1noc(-c2ccccc2)n1)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O2/c1-10(21-8-7-14(22,9-21)15(16,17)18)12-19-13(23-20-12)11-5-3-2-4-6-11/h2-6,10,22H,7-9H2,1H3/t10-,14-/m0/s1
InChIKeyZVTFQQWQOFMGRR-HZMBPMFUSA-N
MW327.31 g/mol
LogP2.80
Rot. Bonds3

About (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 124856119) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID124856119
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESC[C@@H](c1noc(-c2ccccc2)n1)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O2/c1-10(21-8-7-14(22,9-21)15(16,17)18)12-19-13(23-20-12)11-5-3-2-4-6-11/h2-6,10,22H,7-9H2,1H3/t10-,14-/m0/s1
InChIKeyZVTFQQWQOFMGRR-HZMBPMFUSA-N
XLogP2.80
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-(4-(3-heptyl-1,2,4-oxadiazol-5-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45256739
(S)-2-(tert-butylamino)-1-(2-(5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl)pyrrolidin-1-yl)ethanone
CID 44432881
(R)-1-(2-fluorophenyl)-4-((S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487901
(2S)-2-[5-(4-octylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 89741618
3-[2-[3,5-Bis(trifluoromethyl)phenyl]ethenyl]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 2804492
1-(5-Phenyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
CID 61323561
3-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 5713812
1-(4-{[5-(3-Fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}piperazino)-1-ethanone
CID 42691801
1-Ethyl-4-{[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-YL]methyl}piperazine
CID 42691803
1-[4-[[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
1-(4-{[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-YL]methyl}piperazin-1-YL)butan-1-one
CID 42691836
1-(4-{[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}piperazino)-3-methyl-1-butanone
CID 42691842

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 124856119) is (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol is C[C@@H](c1noc(-c2ccccc2)n1)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is ZVTFQQWQOFMGRR-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-10(21-8-7-14(22,9-21)15(16,17)18)12-19-13(23-20-12)11-5-3-2-4-6-11/h2-6,10,22H,7-9H2,1H3/t10-,14-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 327.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 124856119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).