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

C23H21F6N3O3 — CID 121266342

IUPAC(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN[C@@H]1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)15-6-3-13(4-7-15)2-1-11-34-18-8-5-14(12-16(18)23(27,28)29)20-31-21(35-32-20)19-17(33)9-10-30-19/h3-8,12,17,19,30,33H,1-2,9-11H2/t17-,19-/m0/s1
InChIKeyGVIYYSQJALLYTJ-HKUYNNGSSA-N
MW501.43 g/mol
LogP5.18
Rot. Bonds7

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

(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 121266342) has the molecular formula C23H21F6N3O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID121266342
Molecular FormulaC23H21F6N3O3
Molecular Weight501.43 g/mol
Exact Mass501.15
IUPAC Name(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN[C@@H]1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F6N3O3/c24-22(25,26)15-6-3-13(4-7-15)2-1-11-34-18-8-5-14(12-16(18)23(27,28)29)20-31-21(35-32-20)19-17(33)9-10-30-19/h3-8,12,17,19,30,33H,1-2,9-11H2/t17-,19-/m0/s1
InChIKeyGVIYYSQJALLYTJ-HKUYNNGSSA-N
XLogP5.18
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
CID 131981134
(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353168
(2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266354
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazole
CID 154660958
tert-butyl N-[[(2S,4R)-4-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 140927079
3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763514
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
(2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
CID 145378612
3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763496
3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353151

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 121266342) is (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@H]1CCN[C@@H]1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.
What is the InChIKey of (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is GVIYYSQJALLYTJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H21F6N3O3/c24-22(25,26)15-6-3-13(4-7-15)2-1-11-34-18-8-5-14(12-16(18)23(27,28)29)20-31-21(35-32-20)19-17(33)9-10-30-19/h3-8,12,17,19,30,33H,1-2,9-11H2/t17-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 501.43 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 121266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).