4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C28H29F3N4O5S — CID 169273356

IUPAC4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cncc(O)c3)CC2)cc1
InChIInChI=1S/C28H29F3N4O5S/c29-28(30,31)11-16-41(39,40)33-27(38)21-5-8-23(9-6-21)34-12-14-35(15-13-34)26(37)10-7-20-3-1-2-4-25(20)22-17-24(36)19-32-18-22/h1-6,8-9,17-19,36H,7,10-16H2,(H,33,38)
InChIKeyACUNGZSPDLMFNQ-UHFFFAOYSA-N
MW590.62 g/mol
LogP3.75
Rot. Bonds9

About 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169273356) has the molecular formula C28H29F3N4O5S and a molecular weight of 590.62 g/mol. Its IUPAC name is 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169273356
Molecular FormulaC28H29F3N4O5S
Molecular Weight590.62 g/mol
Exact Mass590.18
IUPAC Name4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cncc(O)c3)CC2)cc1
InChIInChI=1S/C28H29F3N4O5S/c29-28(30,31)11-16-41(39,40)33-27(38)21-5-8-23(9-6-21)34-12-14-35(15-13-34)26(37)10-7-20-3-1-2-4-25(20)22-17-24(36)19-32-18-22/h1-6,8-9,17-19,36H,7,10-16H2,(H,33,38)
InChIKeyACUNGZSPDLMFNQ-UHFFFAOYSA-N
XLogP3.75
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide with MolForge

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Related Compounds

4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169272402
N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
CID 169272657
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
4-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064555
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169271476
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064521
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571115

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169273356) is 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCC(F)(F)F)c1ccc(N2CCN(C(=O)CCc3ccccc3-c3cncc(O)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is ACUNGZSPDLMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5S/c29-28(30,31)11-16-41(39,40)33-27(38)21-5-8-23(9-6-21)34-12-14-35(15-13-34)26(37)10-7-20-3-1-2-4-25(20)22-17-24(36)19-32-18-22/h1-6,8-9,17-19,36H,7,10-16H2,(H,33,38).
What are the key properties of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 590.62 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169273356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).