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

C24H21F3N4O3 — CID 68511883

IUPAC4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(c1nnc(-c2ccccc2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H21F3N4O3/c1-14(20-29-30-21(34-20)15-7-5-4-6-8-15)31-13-23(2,3)19(22(31)32)33-17-10-9-16(12-28)18(11-17)24(25,26)27/h4-11,14,19H,13H2,1-3H3
InChIKeyKGSCXOWTUNOFSN-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.00
Rot. Bonds5

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

4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 68511883) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID68511883
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(c1nnc(-c2ccccc2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H21F3N4O3/c1-14(20-29-30-21(34-20)15-7-5-4-6-8-15)31-13-23(2,3)19(22(31)32)33-17-10-9-16(12-28)18(11-17)24(25,26)27/h4-11,14,19H,13H2,1-3H3
InChIKeyKGSCXOWTUNOFSN-UHFFFAOYSA-N
XLogP5.00
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 68511883) is 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC(c1nnc(-c2ccccc2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is KGSCXOWTUNOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-14(20-29-30-21(34-20)15-7-5-4-6-8-15)31-13-23(2,3)19(22(31)32)33-17-10-9-16(12-28)18(11-17)24(25,26)27/h4-11,14,19H,13H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2-oxo-1-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 470.45 g/mol, XLogP of 5.00, 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-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68511883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).