4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

C22H19F5N4O3S — CID 46082164

IUPAC4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C22H19F5N4O3S/c1-2-34-14-5-3-13(4-6-14)15-7-8-28-22(29-15)30-9-11-31(12-10-30)35(32,33)21-19(26)17(24)16(23)18(25)20(21)27/h3-8H,2,9-12H2,1H3
InChIKeyLOVYXNYFTKGQMP-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.75
Rot. Bonds6

About 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 46082164) has the molecular formula C22H19F5N4O3S and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID46082164
Molecular FormulaC22H19F5N4O3S
Molecular Weight514.48 g/mol
Exact Mass514.11
IUPAC Name4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1
InChIInChI=1S/C22H19F5N4O3S/c1-2-34-14-5-3-13(4-6-14)15-7-8-28-22(29-15)30-9-11-31(12-10-30)35(32,33)21-19(26)17(24)16(23)18(25)20(21)27/h3-8H,2,9-12H2,1H3
InChIKeyLOVYXNYFTKGQMP-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 46082164) is 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is LOVYXNYFTKGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3S/c1-2-34-14-5-3-13(4-6-14)15-7-8-28-22(29-15)30-9-11-31(12-10-30)35(32,33)21-19(26)17(24)16(23)18(25)20(21)27/h3-8H,2,9-12H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 514.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 46082164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).