4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C27H23F3N4O5S — CID 169271122

IUPAC4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H23F3N4O5S/c1-40(38,39)32-25(36)20-4-6-23(7-5-20)33-8-10-34(11-9-33)26(37)21-12-18(13-22(15-21)27(28,29)30)2-3-19-14-24(35)17-31-16-19/h4-7,12-17,35H,8-11H2,1H3,(H,32,36)
InChIKeyKIICXFGPLAVRIH-UHFFFAOYSA-N
MW572.57 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271122) has the molecular formula C27H23F3N4O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271122
Molecular FormulaC27H23F3N4O5S
Molecular Weight572.57 g/mol
Exact Mass572.13
IUPAC Name4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H23F3N4O5S/c1-40(38,39)32-25(36)20-4-6-23(7-5-20)33-8-10-34(11-9-33)26(37)21-12-18(13-22(15-21)27(28,29)30)2-3-19-14-24(35)17-31-16-19/h4-7,12-17,35H,8-11H2,1H3,(H,32,36)
InChIKeyKIICXFGPLAVRIH-UHFFFAOYSA-N
XLogP2.86
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-hydroxypyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566933
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5-hydroxypyridin-3-yl)ethynyl]-4-methylbenzamide
CID 123236293
N-benzylsulfonyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 164571095
[4-[4-[1-(Benzylsulfanylamino)-1-hydroxyethyl]phenyl]piperazin-1-yl]-[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methanone
CID 167163444
N-[(2E,4Z)-2-ethynylhexa-2,4-dienyl]sulfinyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 167163502
4-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270912
4-[4-[1-[2-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169270983
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271078
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271091
N-(1-adamantylmethylsulfonyl)-4-[4-[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271135
N,N-diethyl-4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzamide
CID 169271152

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271122) is 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cncc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is KIICXFGPLAVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5S/c1-40(38,39)32-25(36)20-4-6-23(7-5-20)33-8-10-34(11-9-33)26(37)21-12-18(13-22(15-21)27(28,29)30)2-3-19-14-24(35)17-31-16-19/h4-7,12-17,35H,8-11H2,1H3,(H,32,36).
What are the key properties of 4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 572.57 g/mol, XLogP of 2.86, 4 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)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).