4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C20H18F3N3O2 — CID 56677133

IUPAC4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2cccnc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2/c1-19(2)12-26(11-13-4-3-7-25-10-13)18(27)17(19)28-15-6-5-14(9-24)16(8-15)20(21,22)23/h3-8,10,17H,11-12H2,1-2H3
InChIKeyAQWHLYFYMSUYAX-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.79
Rot. Bonds4

About 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56677133) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56677133
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)CN(Cc2cccnc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2/c1-19(2)12-26(11-13-4-3-7-25-10-13)18(27)17(19)28-15-6-5-14(9-24)16(8-15)20(21,22)23/h3-8,10,17H,11-12H2,1-2H3
InChIKeyAQWHLYFYMSUYAX-UHFFFAOYSA-N
XLogP3.79
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56677133) is 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CC1(C)CN(Cc2cccnc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is AQWHLYFYMSUYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-19(2)12-26(11-13-4-3-7-25-10-13)18(27)17(19)28-15-6-5-14(9-24)16(8-15)20(21,22)23/h3-8,10,17H,11-12H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 389.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56677133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).