(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C20H17F4N3O3 — CID 26743718

IUPAC(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H17F4N3O3/c21-14-5-1-12(2-6-14)10-27-11-15(28)9-17(27)19-25-18(26-30-19)13-3-7-16(8-4-13)29-20(22,23)24/h1-8,15,17,28H,9-11H2/t15-,17+/m1/s1
InChIKeyAVXPBKHRGMJYBR-WBVHZDCISA-N
MW423.37 g/mol
LogP4.08
Rot. Bonds5

About (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 26743718) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID26743718
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H17F4N3O3/c21-14-5-1-12(2-6-14)10-27-11-15(28)9-17(27)19-25-18(26-30-19)13-3-7-16(8-4-13)29-20(22,23)24/h1-8,15,17,28H,9-11H2/t15-,17+/m1/s1
InChIKeyAVXPBKHRGMJYBR-WBVHZDCISA-N
XLogP4.08
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(pyridin-3-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506679
1-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507212
1-benzyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507208
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
3-[[(2S,4R)-4-hydroxy-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 26743710
1-(3-phenylpropyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506672
(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743748
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506580
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 26743718) is (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is AVXPBKHRGMJYBR-WBVHZDCISA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-14-5-1-12(2-6-14)10-27-11-15(28)9-17(27)19-25-18(26-30-19)13-3-7-16(8-4-13)29-20(22,23)24/h1-8,15,17,28H,9-11H2/t15-,17+/m1/s1.
What are the key properties of (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 423.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 26743718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).