4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C29H23FN4O4S — CID 56646148

IUPAC4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H23FN4O4S/c30-23-8-12-25(13-9-23)38-24-10-6-22(7-11-24)27-2-1-3-28(32-27)29(35)33-16-18-34(19-17-33)39(36,37)26-14-4-21(20-31)5-15-26/h1-15H,16-19H2
InChIKeyGFOBYAVPZKMCFM-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 56646148) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID56646148
Molecular FormulaC29H23FN4O4S
Molecular Weight542.59 g/mol
Exact Mass542.14
IUPAC Name4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1
InChIInChI=1S/C29H23FN4O4S/c30-23-8-12-25(13-9-23)38-24-10-6-22(7-11-24)27-2-1-3-28(32-27)29(35)33-16-18-34(19-17-33)39(36,37)26-14-4-21(20-31)5-15-26/h1-15H,16-19H2
InChIKeyGFOBYAVPZKMCFM-UHFFFAOYSA-N
XLogP4.70
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 56646148) is 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GFOBYAVPZKMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c30-23-8-12-25(13-9-23)38-24-10-6-22(7-11-24)27-2-1-3-28(32-27)29(35)33-16-18-34(19-17-33)39(36,37)26-14-4-21(20-31)5-15-26/h1-15H,16-19H2.
What are the key properties of 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 542.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 56646148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).