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

C40H34F3N5O5S2 — CID 169271043

IUPAC4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cncc(O)c3)CC2)cc1
InChIInChI=1S/C40H34F3N5O5S2/c41-40(42,43)36-25-34(16-17-37(36)45-18-23-54-33-7-2-1-3-8-33)55(52,53)46-38(50)30-12-14-31(15-13-30)47-19-21-48(22-20-47)39(51)35-9-5-4-6-29(35)11-10-28-24-32(49)27-44-26-28/h1-9,12-17,24-27,45,49H,18-23H2,(H,46,50)
InChIKeyNXERCMQWWXIDDO-UHFFFAOYSA-N
MW785.87 g/mol
LogP6.49
Rot. Bonds10

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

4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271043) has the molecular formula C40H34F3N5O5S2 and a molecular weight of 785.87 g/mol. Its IUPAC name is 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271043
Molecular FormulaC40H34F3N5O5S2
Molecular Weight785.87 g/mol
Exact Mass785.20
IUPAC Name4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cncc(O)c3)CC2)cc1
InChIInChI=1S/C40H34F3N5O5S2/c41-40(42,43)36-25-34(16-17-37(36)45-18-23-54-33-7-2-1-3-8-33)55(52,53)46-38(50)30-12-14-31(15-13-30)47-19-21-48(22-20-47)39(51)35-9-5-4-6-29(35)11-10-28-24-32(49)27-44-26-28/h1-9,12-17,24-27,45,49H,18-23H2,(H,46,50)
InChIKeyNXERCMQWWXIDDO-UHFFFAOYSA-N
XLogP6.49
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.87
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271043) is 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(C(=O)c3ccccc3C#Cc3cncc(O)c3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is NXERCMQWWXIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N5O5S2/c41-40(42,43)36-25-34(16-17-37(36)45-18-23-54-33-7-2-1-3-8-33)55(52,53)46-38(50)30-12-14-31(15-13-30)47-19-21-48(22-20-47)39(51)35-9-5-4-6-29(35)11-10-28-24-32(49)27-44-26-28/h1-9,12-17,24-27,45,49H,18-23H2,(H,46,50).
What are the key properties of 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 785.87 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).