4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C28H25F3N4O5S — CID 169271091

IUPAC4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H25F3N4O5S/c29-28(30,31)10-15-41(39,40)33-26(37)22-6-8-24(9-7-22)34-11-13-35(14-12-34)27(38)23-16-21(18-32-19-23)5-4-20-2-1-3-25(36)17-20/h1-3,6-9,16-19,36H,10-15H2,(H,33,37)
InChIKeySDUPEMCWFCFDTM-UHFFFAOYSA-N
MW586.59 g/mol
LogP3.16
Rot. Bonds6

About 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271091) has the molecular formula C28H25F3N4O5S and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271091
Molecular FormulaC28H25F3N4O5S
Molecular Weight586.59 g/mol
Exact Mass586.15
IUPAC Name4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H25F3N4O5S/c29-28(30,31)10-15-41(39,40)33-26(37)22-6-8-24(9-7-22)34-11-13-35(14-12-34)27(38)23-16-21(18-32-19-23)5-4-20-2-1-3-25(36)17-20/h1-3,6-9,16-19,36H,10-15H2,(H,33,37)
InChIKeySDUPEMCWFCFDTM-UHFFFAOYSA-N
XLogP3.16
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271091) is 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is SDUPEMCWFCFDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O5S/c29-28(30,31)10-15-41(39,40)33-26(37)22-6-8-24(9-7-22)34-11-13-35(14-12-34)27(38)23-16-21(18-32-19-23)5-4-20-2-1-3-25(36)17-20/h1-3,6-9,16-19,36H,10-15H2,(H,33,37).
What are the key properties of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 586.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).