[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)

C136H128BCl6F12N5O14P4PdS3 — CID 157269728

IUPAC[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)
SMILESCOOSOCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1C(Cc2c(Cl)cc(-c3cccnc3)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1CCCN1C1CCC(F)(F)CC1.OB(O)c1cccnc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22Cl2F2N2O.C18H18Cl2F5NO4S.4C18H15P.C10H15F2NO.C9H7Cl2F3O6S2.C5H6BNO2.Pd/c23-19-11-16(15-2-1-8-27-13-15)12-20(24)18(19)10-14-5-9-28(21(14)29)17-3-6-22(25,26)7-4-17;19-14-8-12(30-31(28,29)18(23,24)25)9-15(20)13(14)7-10-3-6-26(16(10)27)11-1-4-17(21,22)5-2-11;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14;1-17-20-21-18-4-6-7(10)2-5(3-8(6)11)19-22(15,16)9(12,13)14;8-6(9)5-2-1-3-7-4-5;/h1-2,8,11-14,17H,3-7,9-10H2;8-11H,1-7H2;4*1-15H;8H,1-7H2;2-3H,4H2,1H3;1-4,8-9H;
InChIKeyAYJZALZEWGPDOP-UHFFFAOYSA-N
MW2834.56 g/mol
LogP29.82
Rot. Bonds30

About [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)

[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) (PubChem CID 157269728) has the molecular formula C136H128BCl6F12N5O14P4PdS3 and a molecular weight of 2834.56 g/mol. Its IUPAC name is [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)
PubChem CID157269728
Molecular FormulaC136H128BCl6F12N5O14P4PdS3
Molecular Weight2834.56 g/mol
Exact Mass2829.46
IUPAC Name[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)
SMILESCOOSOCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1C(Cc2c(Cl)cc(-c3cccnc3)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1CCCN1C1CCC(F)(F)CC1.OB(O)c1cccnc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22Cl2F2N2O.C18H18Cl2F5NO4S.4C18H15P.C10H15F2NO.C9H7Cl2F3O6S2.C5H6BNO2.Pd/c23-19-11-16(15-2-1-8-27-13-15)12-20(24)18(19)10-14-5-9-28(21(14)29)17-3-6-22(25,26)7-4-17;19-14-8-12(30-31(28,29)18(23,24)25)9-15(20)13(14)7-10-3-6-26(16(10)27)11-1-4-17(21,22)5-2-11;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14;1-17-20-21-18-4-6-7(10)2-5(3-8(6)11)19-22(15,16)9(12,13)14;8-6(9)5-2-1-3-7-4-5;/h1-2,8,11-14,17H,3-7,9-10H2;8-11H,1-7H2;4*1-15H;8H,1-7H2;2-3H,4H2,1H3;1-4,8-9H;
InChIKeyAYJZALZEWGPDOP-UHFFFAOYSA-N
XLogP29.82
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002834.56
LogP ≤ 529.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
[3,5-dichloro-4-[[2-oxo-1-[1-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-7-yl]pyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 76588901
3-[(2-chloro-6-pyridin-3-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11530775
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 141189380
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
1-cyclohexyl-3-[[2,6-dichloro-4-(4-methylphenyl)phenyl]methyl]pyrrolidin-2-one
CID 143568177
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
1-[(3S)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-4,4-difluorocyclohexyl]pyrrolidin-2-one
CID 68847856
methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 143567957

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)?
The IUPAC name of [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) (CID 157269728) is [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) is COOSOCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1C(Cc2c(Cl)cc(-c3cccnc3)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1C(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)CCN1C1CCC(F)(F)CC1.O=C1CCCN1C1CCC(F)(F)CC1.OB(O)c1cccnc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)?
The InChIKey is AYJZALZEWGPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O.C18H18Cl2F5NO4S.4C18H15P.C10H15F2NO.C9H7Cl2F3O6S2.C5H6BNO2.Pd/c23-19-11-16(15-2-1-8-27-13-15)12-20(24)18(19)10-14-5-9-28(21(14)29)17-3-6-22(25,26)7-4-17;19-14-8-12(30-31(28,29)18(23,24)25)9-15(20)13(14)7-10-3-6-26(16(10)27)11-1-4-17(21,22)5-2-11;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14;1-17-20-21-18-4-6-7(10)2-5(3-8(6)11)19-22(15,16)9(12,13)14;8-6(9)5-2-1-3-7-4-5;/h1-2,8,11-14,17H,3-7,9-10H2;8-11H,1-7H2;4*1-15H;8H,1-7H2;2-3H,4H2,1H3;1-4,8-9H;.
What are the key properties of [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane)?
[3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) has a molecular weight of 2834.56 g/mol, XLogP of 29.82, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate;[3,5-dichloro-4-(methylperoxysulfanyloxymethyl)phenyl] trifluoromethanesulfonate;3-[(2,6-dichloro-4-pyridin-3-ylphenyl)methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157269728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).