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

C22H23F3N4O2 — CID 74506588

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN(C)c1ccc(CN2CC(O)CC2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-28(2)17-9-3-14(4-10-17)12-29-13-18(30)11-19(29)21-26-20(27-31-21)15-5-7-16(8-6-15)22(23,24)25/h3-10,18-19,30H,11-13H2,1-2H3
InChIKeyXBZOHASLKVUNOC-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.13
Rot. Bonds5

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

1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 74506588) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID74506588
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCN(C)c1ccc(CN2CC(O)CC2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-28(2)17-9-3-14(4-10-17)12-29-13-18(30)11-19(29)21-26-20(27-31-21)15-5-7-16(8-6-15)22(23,24)25/h3-10,18-19,30H,11-13H2,1-2H3
InChIKeyXBZOHASLKVUNOC-UHFFFAOYSA-N
XLogP4.13
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506580
1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506718
(3R,5S)-1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743776
(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
1-[[4-(dimethylamino)phenyl]methyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506877
N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163123561
1-[[4-(dimethylamino)phenyl]methyl]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506629
1-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507212
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743718
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 74506588) is 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is CN(C)c1ccc(CN2CC(O)CC2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is XBZOHASLKVUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-28(2)17-9-3-14(4-10-17)12-29-13-18(30)11-19(29)21-26-20(27-31-21)15-5-7-16(8-6-15)22(23,24)25/h3-10,18-19,30H,11-13H2,1-2H3.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 432.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 74506588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).