[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate

C78H96FN9O16S5 — CID 87847630

IUPAC[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate
SMILESC=CCN1CCC(c2cccc(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(C)(=O)=O)c3cccc(C4CCN(CC=C)CC4)c3C#N)c3cccc(C4CCN(CCOC)CC4)c3C#N)c3cccc(C4CCN(CC)CC4)c3C#N)c3cccc(C4CCN(CCC)CC4)c3C#N)c2F)CC1
InChIInChI=1S/C78H96FN9O16S5/c1-7-36-85-41-28-56(29-42-85)61-16-11-21-65(69(61)51-80)75(101-105(6,89)90)107(93,94)103-77(67-23-14-19-63(72(67)54-83)58-32-47-88(48-33-58)49-50-99-5)109(97,98)104-78(68-24-13-17-60(71(68)53-82)55-26-39-84(10-4)40-27-55)108(95,96)102-76(66-22-12-18-62(70(66)52-81)57-30-43-86(37-8-2)44-31-57)106(91,92)100-73-25-15-20-64(74(73)79)59-34-45-87(38-9-3)46-35-59/h7,9,11-25,55-59,75-78H,1,3,8,10,26-50H2,2,4-6H3
InChIKeyJPDIRVUWWVMFCA-UHFFFAOYSA-N
MW1595.01 g/mol
LogP11.18
Rot. Bonds33

About [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate

[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate (PubChem CID 87847630) has the molecular formula C78H96FN9O16S5 and a molecular weight of 1595.01 g/mol. Its IUPAC name is [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate.

Molecular Properties

Compound Name[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate
PubChem CID87847630
Molecular FormulaC78H96FN9O16S5
Molecular Weight1595.01 g/mol
Exact Mass1593.56
IUPAC Name[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate
SMILESC=CCN1CCC(c2cccc(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(C)(=O)=O)c3cccc(C4CCN(CC=C)CC4)c3C#N)c3cccc(C4CCN(CCOC)CC4)c3C#N)c3cccc(C4CCN(CC)CC4)c3C#N)c3cccc(C4CCN(CCC)CC4)c3C#N)c2F)CC1
InChIInChI=1S/C78H96FN9O16S5/c1-7-36-85-41-28-56(29-42-85)61-16-11-21-65(69(61)51-80)75(101-105(6,89)90)107(93,94)103-77(67-23-14-19-63(72(67)54-83)58-32-47-88(48-33-58)49-50-99-5)109(97,98)104-78(68-24-13-17-60(71(68)53-82)55-26-39-84(10-4)40-27-55)108(95,96)102-76(66-22-12-18-62(70(66)52-81)57-30-43-86(37-8-2)44-31-57)106(91,92)100-73-25-15-20-64(74(73)79)59-34-45-87(38-9-3)46-35-59/h7,9,11-25,55-59,75-78H,1,3,8,10,26-50H2,2,4-6H3
InChIKeyJPDIRVUWWVMFCA-UHFFFAOYSA-N
XLogP11.18
TPSA337.44 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.01
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate?
The IUPAC name of [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate (CID 87847630) is [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate.
What is the SMILES notation for [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate?
The canonical SMILES for [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate is C=CCN1CCC(c2cccc(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(=O)(=O)C(OS(C)(=O)=O)c3cccc(C4CCN(CC=C)CC4)c3C#N)c3cccc(C4CCN(CCOC)CC4)c3C#N)c3cccc(C4CCN(CC)CC4)c3C#N)c3cccc(C4CCN(CCC)CC4)c3C#N)c2F)CC1.
What is the InChIKey of [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate?
The InChIKey is JPDIRVUWWVMFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96FN9O16S5/c1-7-36-85-41-28-56(29-42-85)61-16-11-21-65(69(61)51-80)75(101-105(6,89)90)107(93,94)103-77(67-23-14-19-63(72(67)54-83)58-32-47-88(48-33-58)49-50-99-5)109(97,98)104-78(68-24-13-17-60(71(68)53-82)55-26-39-84(10-4)40-27-55)108(95,96)102-76(66-22-12-18-62(70(66)52-81)57-30-43-86(37-8-2)44-31-57)106(91,92)100-73-25-15-20-64(74(73)79)59-34-45-87(38-9-3)46-35-59/h7,9,11-25,55-59,75-78H,1,3,8,10,26-50H2,2,4-6H3.
What are the key properties of [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate?
[2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate has a molecular weight of 1595.01 g/mol, XLogP of 11.18, 33 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(1-prop-2-enylpiperidin-4-yl)phenyl] [[2-cyano-3-(1-ethylpiperidin-4-yl)phenyl]-[[2-cyano-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-[[2-cyano-3-(1-prop-2-enylpiperidin-4-yl)phenyl]-methylsulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxymethyl]sulfonyloxy-[2-cyano-3-(1-propylpiperidin-4-yl)phenyl]methanesulfonate is sourced from PubChem (CID 87847630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).