4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile

C19H24FN3O2 — CID 71988609

IUPAC4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN(CC(=O)N2CCCC2)CC2CCCO2)c1
InChIInChI=1S/C19H24FN3O2/c20-18-6-5-15(11-21)10-16(18)12-22(13-17-4-3-9-25-17)14-19(24)23-7-1-2-8-23/h5-6,10,17H,1-4,7-9,12-14H2
InChIKeyRACSIXJBTKOLKG-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds6

About 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile

4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile (PubChem CID 71988609) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
PubChem CID71988609
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN(CC(=O)N2CCCC2)CC2CCCO2)c1
InChIInChI=1S/C19H24FN3O2/c20-18-6-5-15(11-21)10-16(18)12-22(13-17-4-3-9-25-17)14-19(24)23-7-1-2-8-23/h5-6,10,17H,1-4,7-9,12-14H2
InChIKeyRACSIXJBTKOLKG-UHFFFAOYSA-N
XLogP2.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile (CID 71988609) is 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile is N#Cc1ccc(F)c(CN(CC(=O)N2CCCC2)CC2CCCO2)c1.
What is the InChIKey of 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
The InChIKey is RACSIXJBTKOLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-18-6-5-15(11-21)10-16(18)12-22(13-17-4-3-9-25-17)14-19(24)23-7-1-2-8-23/h5-6,10,17H,1-4,7-9,12-14H2.
What are the key properties of 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile?
4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile has a molecular weight of 345.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 71988609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).