4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C23H19F3N4O3 — CID 56677134

IUPAC4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3/c1-22(2)13-30(12-18-28-20(29-33-18)14-6-4-3-5-7-14)21(31)19(22)32-16-9-8-15(11-27)17(10-16)23(24,25)26/h3-10,19H,12-13H2,1-2H3
InChIKeyHJQKMTRFLDXZFX-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.44
Rot. Bonds5

About 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56677134) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56677134
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3/c1-22(2)13-30(12-18-28-20(29-33-18)14-6-4-3-5-7-14)21(31)19(22)32-16-9-8-15(11-27)17(10-16)23(24,25)26/h3-10,19H,12-13H2,1-2H3
InChIKeyHJQKMTRFLDXZFX-UHFFFAOYSA-N
XLogP4.44
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylphenoxy)-N-isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2992442
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)acetamide
CID 16475480
4-[4,4-Dimethyl-2-oxo-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 56666855
N-Isopropyl-N-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 71663305
N-Isopropyl-2-(p-tolyloxy)-N-((3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CID 71663503
N-Ethyl-N-((3-p-tolyl-1,2,4-oxadiazol-5-yl)methyl)-2-(p-tolyloxy)acetamide
CID 8836485
N-Isopropyl-N-((3-p-tolyl-1,2,4-oxadiazol-5-yl)methyl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 71663129
N-Isopropyl-2-(4-(trifluoromethyl)phenoxy)-N-((3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CID 71663306
1-{3-[4-(5-Cyclopropyl-1,2,4-oxadiazol-3-YL)phenoxy]pyrrolidin-1-YL}-2-(4-fluorophenoxy)ethan-1-one
CID 91905410
4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl {1-[4-(trifluoromethyl)benzyl]tetrahydro-1H-pyrrol-3-yl} ether
CID 91915157
2-(3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)acetamide
CID 2986798
N-Methyl-N-((3-p-tolyl-1,2,4-oxadiazol-5-yl)methyl)-2-(p-tolyloxy)acetamide
CID 8836481

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56677134) is 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is HJQKMTRFLDXZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-22(2)13-30(12-18-28-20(29-33-18)14-6-4-3-5-7-14)21(31)19(22)32-16-9-8-15(11-27)17(10-16)23(24,25)26/h3-10,19H,12-13H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56677134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).