4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile

C21H17FN4O4S — CID 90665453

IUPAC4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(C#N)c1
InChIInChI=1S/C21H17FN4O4S/c22-19-10-18(3-2-16(19)12-24)30-14-21(27)5-7-26(8-6-21)31(28,29)20-4-1-15(11-23)9-17(20)13-25/h1-4,9-10,27H,5-8,14H2
InChIKeyYJQMDHMEUFKXHU-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.04
Rot. Bonds5

About 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile

4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile (PubChem CID 90665453) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile
PubChem CID90665453
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(C#N)c1
InChIInChI=1S/C21H17FN4O4S/c22-19-10-18(3-2-16(19)12-24)30-14-21(27)5-7-26(8-6-21)31(28,29)20-4-1-15(11-23)9-17(20)13-25/h1-4,9-10,27H,5-8,14H2
InChIKeyYJQMDHMEUFKXHU-UHFFFAOYSA-N
XLogP2.04
TPSA138.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile (CID 90665453) is 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(O)(COc3ccc(C#N)c(F)c3)CC2)c(C#N)c1.
What is the InChIKey of 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile?
The InChIKey is YJQMDHMEUFKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-19-10-18(3-2-16(19)12-24)30-14-21(27)5-7-26(8-6-21)31(28,29)20-4-1-15(11-23)9-17(20)13-25/h1-4,9-10,27H,5-8,14H2.
What are the key properties of 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile?
4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile has a molecular weight of 440.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyano-3-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]sulfonylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90665453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).