3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile

C13H13F2N3O — CID 97007286

IUPAC3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](Nc2c(F)cc(C#N)cc2F)CCC1=O
InChIInChI=1S/C13H13F2N3O/c1-18-7-9(2-3-12(18)19)17-13-10(14)4-8(6-16)5-11(13)15/h4-5,9,17H,2-3,7H2,1H3/t9-/m0/s1
InChIKeySLIZWTDMYGZBLM-VIFPVBQESA-N
MW265.26 g/mol
LogP1.87
Rot. Bonds2

About 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile

3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile (PubChem CID 97007286) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile
PubChem CID97007286
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile
SMILESCN1C[C@@H](Nc2c(F)cc(C#N)cc2F)CCC1=O
InChIInChI=1S/C13H13F2N3O/c1-18-7-9(2-3-12(18)19)17-13-10(14)4-8(6-16)5-11(13)15/h4-5,9,17H,2-3,7H2,1H3/t9-/m0/s1
InChIKeySLIZWTDMYGZBLM-VIFPVBQESA-N
XLogP1.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile (CID 97007286) is 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile is CN1C[C@@H](Nc2c(F)cc(C#N)cc2F)CCC1=O.
What is the InChIKey of 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile?
The InChIKey is SLIZWTDMYGZBLM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-18-7-9(2-3-12(18)19)17-13-10(14)4-8(6-16)5-11(13)15/h4-5,9,17H,2-3,7H2,1H3/t9-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile?
3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile has a molecular weight of 265.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(3S)-1-methyl-6-oxopiperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 97007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).