2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile

C25H25FN2O3 — CID 71516755

IUPAC2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
SMILESCc1c(CC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc(C#N)c1F
InChIInChI=1S/C25H25FN2O3/c1-16-19(3-4-20(14-27)24(16)26)13-23(29)18-7-10-28(11-8-18)9-6-17-2-5-22-21(12-17)15-31-25(22)30/h2-5,12,18H,6-11,13,15H2,1H3
InChIKeyUAFQGYIKGGYKIU-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.74
Rot. Bonds6

About 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile

2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile (PubChem CID 71516755) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
PubChem CID71516755
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
SMILESCc1c(CC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc(C#N)c1F
InChIInChI=1S/C25H25FN2O3/c1-16-19(3-4-20(14-27)24(16)26)13-23(29)18-7-10-28(11-8-18)9-6-17-2-5-22-21(12-17)15-31-25(22)30/h2-5,12,18H,6-11,13,15H2,1H3
InChIKeyUAFQGYIKGGYKIU-UHFFFAOYSA-N
XLogP3.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile (CID 71516755) is 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile is Cc1c(CC(=O)C2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
The InChIKey is UAFQGYIKGGYKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-16-19(3-4-20(14-27)24(16)26)13-23(29)18-7-10-28(11-8-18)9-6-17-2-5-22-21(12-17)15-31-25(22)30/h2-5,12,18H,6-11,13,15H2,1H3.
What are the key properties of 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile?
2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile has a molecular weight of 420.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile is sourced from PubChem (CID 71516755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).