4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C25H23F3N4O4 — CID 68510709

IUPAC4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(-c2nnc(C(C)N3CC(C)(C)C(Oc4ccc(C#N)c(C(F)(F)F)c4)C3=O)o2)c1
InChIInChI=1S/C25H23F3N4O4/c1-14(21-30-31-22(36-21)15-6-5-7-17(10-15)34-4)32-13-24(2,3)20(23(32)33)35-18-9-8-16(12-29)19(11-18)25(26,27)28/h5-11,14,20H,13H2,1-4H3
InChIKeyHWHGIKBYBNOIII-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.01
Rot. Bonds6

About 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 68510709) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID68510709
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOc1cccc(-c2nnc(C(C)N3CC(C)(C)C(Oc4ccc(C#N)c(C(F)(F)F)c4)C3=O)o2)c1
InChIInChI=1S/C25H23F3N4O4/c1-14(21-30-31-22(36-21)15-6-5-7-17(10-15)34-4)32-13-24(2,3)20(23(32)33)35-18-9-8-16(12-29)19(11-18)25(26,27)28/h5-11,14,20H,13H2,1-4H3
InChIKeyHWHGIKBYBNOIII-UHFFFAOYSA-N
XLogP5.01
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 68510709) is 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is COc1cccc(-c2nnc(C(C)N3CC(C)(C)C(Oc4ccc(C#N)c(C(F)(F)F)c4)C3=O)o2)c1.
What is the InChIKey of 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is HWHGIKBYBNOIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-14(21-30-31-22(36-21)15-6-5-7-17(10-15)34-4)32-13-24(2,3)20(23(32)33)35-18-9-8-16(12-29)19(11-18)25(26,27)28/h5-11,14,20H,13H2,1-4H3.
What are the key properties of 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 500.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68510709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).