3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C40H36F3N5O6S2 — CID 91407062

IUPAC3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(C(Cc1ccc(O)cc1CS(=O)(=O)c1nccc2ccccc12)NCS(=O)(=O)c1nccc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H36F3N5O6S2/c41-40(42,43)31-8-5-9-32(24-31)47-18-20-48(21-19-47)39(50)36(46-26-56(53,54)38-35-11-4-2-7-28(35)15-17-45-38)23-29-12-13-33(49)22-30(29)25-55(51,52)37-34-10-3-1-6-27(34)14-16-44-37/h1-17,22,24,36,46,49H,18-21,23,25-26H2
InChIKeyLUUXVDODRYZIDJ-UHFFFAOYSA-N
MW803.89 g/mol
LogP5.76
Rot. Bonds11

About 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 91407062) has the molecular formula C40H36F3N5O6S2 and a molecular weight of 803.89 g/mol. Its IUPAC name is 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID91407062
Molecular FormulaC40H36F3N5O6S2
Molecular Weight803.89 g/mol
Exact Mass803.21
IUPAC Name3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESO=C(C(Cc1ccc(O)cc1CS(=O)(=O)c1nccc2ccccc12)NCS(=O)(=O)c1nccc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H36F3N5O6S2/c41-40(42,43)31-8-5-9-32(24-31)47-18-20-48(21-19-47)39(50)36(46-26-56(53,54)38-35-11-4-2-7-28(35)15-17-45-38)23-29-12-13-33(49)22-30(29)25-55(51,52)37-34-10-3-1-6-27(34)14-16-44-37/h1-17,22,24,36,46,49H,18-21,23,25-26H2
InChIKeyLUUXVDODRYZIDJ-UHFFFAOYSA-N
XLogP5.76
TPSA149.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 91407062) is 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is O=C(C(Cc1ccc(O)cc1CS(=O)(=O)c1nccc2ccccc12)NCS(=O)(=O)c1nccc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is LUUXVDODRYZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N5O6S2/c41-40(42,43)31-8-5-9-32(24-31)47-18-20-48(21-19-47)39(50)36(46-26-56(53,54)38-35-11-4-2-7-28(35)15-17-45-38)23-29-12-13-33(49)22-30(29)25-55(51,52)37-34-10-3-1-6-27(34)14-16-44-37/h1-17,22,24,36,46,49H,18-21,23,25-26H2.
What are the key properties of 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 803.89 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-(isoquinolin-1-ylsulfonylmethyl)phenyl]-2-(isoquinolin-1-ylsulfonylmethylamino)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91407062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).