4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C56H50F3N9O9S2 — CID 146755412

IUPAC4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)Nc9ccc(C(F)(F)F)cc9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)cc1O
InChIInChI=1S/C56H50F3N9O9S2/c1-77-48-22-7-36(32-47(48)69)35-65-24-26-66(27-25-65)53(70)38-10-17-45(18-11-38)64-79(75,76)50-34-41(33-40-5-3-23-60-51(40)50)46-21-12-37-4-2-6-49(52(37)62-46)78(73,74)63-44-15-8-39(9-16-44)54(71)67-28-30-68(31-29-67)55(72)61-43-19-13-42(14-20-43)56(57,58)59/h2-23,32-34,63-64,69H,24-31,35H2,1H3,(H,61,72)
InChIKeyROHLKBPYSZGRRM-UHFFFAOYSA-N
MW1114.20 g/mol
LogP8.73
Rot. Bonds13

About 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 146755412) has the molecular formula C56H50F3N9O9S2 and a molecular weight of 1114.20 g/mol. Its IUPAC name is 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID146755412
Molecular FormulaC56H50F3N9O9S2
Molecular Weight1114.20 g/mol
Exact Mass1113.31
IUPAC Name4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)Nc9ccc(C(F)(F)F)cc9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)cc1O
InChIInChI=1S/C56H50F3N9O9S2/c1-77-48-22-7-36(32-47(48)69)35-65-24-26-66(27-25-65)53(70)38-10-17-45(18-11-38)64-79(75,76)50-34-41(33-40-5-3-23-60-51(40)50)46-21-12-37-4-2-6-49(52(37)62-46)78(73,74)63-44-15-8-39(9-16-44)54(71)67-28-30-68(31-29-67)55(72)61-43-19-13-42(14-20-43)56(57,58)59/h2-23,32-34,63-64,69H,24-31,35H2,1H3,(H,61,72)
InChIKeyROHLKBPYSZGRRM-UHFFFAOYSA-N
XLogP8.73
TPSA223.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.20
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 146755412) is 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)Nc9ccc(C(F)(F)F)cc9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)cc1O.
What is the InChIKey of 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ROHLKBPYSZGRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50F3N9O9S2/c1-77-48-22-7-36(32-47(48)69)35-65-24-26-66(27-25-65)53(70)38-10-17-45(18-11-38)64-79(75,76)50-34-41(33-40-5-3-23-60-51(40)50)46-21-12-37-4-2-6-49(52(37)62-46)78(73,74)63-44-15-8-39(9-16-44)54(71)67-28-30-68(31-29-67)55(72)61-43-19-13-42(14-20-43)56(57,58)59/h2-23,32-34,63-64,69H,24-31,35H2,1H3,(H,61,72).
What are the key properties of 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 1114.20 g/mol, XLogP of 8.73, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[8-[[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]quinolin-8-yl]sulfonylamino]benzoyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 146755412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).