4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile

C25H19F3N2O2 — CID 143373089

IUPAC4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C25H19F3N2O2/c26-19-8-5-17(6-9-19)24(30-13-1-2-23(30)31)25(18-7-12-21(27)22(28)14-18)32-20-10-3-16(15-29)4-11-20/h3-12,14,24-25H,1-2,13H2/t24-,25?/m1/s1
InChIKeyJWRVKHUSTYFJAP-IKOFQBKESA-N
MW436.43 g/mol
LogP5.46
Rot. Bonds6

About 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile

4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile (PubChem CID 143373089) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile
PubChem CID143373089
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C25H19F3N2O2/c26-19-8-5-17(6-9-19)24(30-13-1-2-23(30)31)25(18-7-12-21(27)22(28)14-18)32-20-10-3-16(15-29)4-11-20/h3-12,14,24-25H,1-2,13H2/t24-,25?/m1/s1
InChIKeyJWRVKHUSTYFJAP-IKOFQBKESA-N
XLogP5.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile (CID 143373089) is 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OC(c2ccc(F)c(F)c2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile?
The InChIKey is JWRVKHUSTYFJAP-IKOFQBKESA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-19-8-5-17(6-9-19)24(30-13-1-2-23(30)31)25(18-7-12-21(27)22(28)14-18)32-20-10-3-16(15-29)4-11-20/h3-12,14,24-25H,1-2,13H2/t24-,25?/m1/s1.
What are the key properties of 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile?
4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile has a molecular weight of 436.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 143373089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).