(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol

C20H18F3N4O4- — CID 163123564

IUPAC(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H18F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,28-29H,9-11H2/q-1/t16-,17+/m1/s1
InChIKeyOLSIZHWINZHDOC-SJORKVTESA-N
MW435.38 g/mol
LogP3.76
Rot. Bonds5

About (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 163123564) has the molecular formula C20H18F3N4O4- and a molecular weight of 435.38 g/mol. Its IUPAC name is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
PubChem CID163123564
Molecular FormulaC20H18F3N4O4-
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H18F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,28-29H,9-11H2/q-1/t16-,17+/m1/s1
InChIKeyOLSIZHWINZHDOC-SJORKVTESA-N
XLogP3.76
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163123561
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506588
1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506580
(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 163149561
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 163144954
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 163162555
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
(3R,5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[[4-[hydroxy(oxido)amino]phenyl]methyl]pyrrolidin-3-ol
CID 163150519

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (CID 163123564) is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is [O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is OLSIZHWINZHDOC-SJORKVTESA-N. The full InChI is InChI=1S/C20H18F3N4O4/c21-20(22,23)14-6-4-12(5-7-14)10-26-11-16(28)9-17(26)19-24-18(25-31-19)13-2-1-3-15(8-13)27(29)30/h1-8,16-17,28-29H,9-11H2/q-1/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 435.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 163123564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).