4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid

C55H64ClF4N6O6PS4 — CID 145134564

IUPAC4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
SMILESCCN1CCC(C(=O)OCP(O)O)CC1.CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C46H46ClF4N5O2S4.C9H18NO4P/c1-30(2)56-31(3)45(59-4)43(44(56)32-10-12-34(47)13-11-32)33-26-35(48)28-38(27-33)55-23-21-54(22-24-55)37-16-14-36(15-17-37)53-61-40-18-19-41(42(29-40)62(57,58)46(49,50)51)52-20-25-60-39-8-6-5-7-9-39;1-2-10-5-3-8(4-6-10)9(11)14-7-15(12)13/h5-19,26-30,52-53H,20-25H2,1-4H3;8,12-13H,2-7H2,1H3
InChIKeyXRCVLSHFLVHQHN-UHFFFAOYSA-N
MW1175.84 g/mol
LogP13.68
Rot. Bonds19

About 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid

4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid (PubChem CID 145134564) has the molecular formula C55H64ClF4N6O6PS4 and a molecular weight of 1175.84 g/mol. Its IUPAC name is 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid.

Molecular Properties

Compound Name4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
PubChem CID145134564
Molecular FormulaC55H64ClF4N6O6PS4
Molecular Weight1175.84 g/mol
Exact Mass1174.31
IUPAC Name4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
SMILESCCN1CCC(C(=O)OCP(O)O)CC1.CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C46H46ClF4N5O2S4.C9H18NO4P/c1-30(2)56-31(3)45(59-4)43(44(56)32-10-12-34(47)13-11-32)33-26-35(48)28-38(27-33)55-23-21-54(22-24-55)37-16-14-36(15-17-37)53-61-40-18-19-41(42(29-40)62(57,58)46(49,50)51)52-20-25-60-39-8-6-5-7-9-39;1-2-10-5-3-8(4-6-10)9(11)14-7-15(12)13/h5-19,26-30,52-53H,20-25H2,1-4H3;8,12-13H,2-7H2,1H3
InChIKeyXRCVLSHFLVHQHN-UHFFFAOYSA-N
XLogP13.68
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.84
LogP ≤ 513.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid with MolForge

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Related Compounds

5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 135266447
4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde
CID 144671649
2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
CID 154987754
4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane
CID 144671630
N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide
CID 166848599
1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane
CID 145388242
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
CID 144671626
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
CID 145388231
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 130443507
2-[1-[3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-(2-fluorophenyl)sulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
CID 90279771
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 153296880
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
CID 145388171

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?
The IUPAC name of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid (CID 145134564) is 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid.
What is the SMILES notation for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?
The canonical SMILES for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid is CCN1CCC(C(=O)OCP(O)O)CC1.CSc1c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C.
What is the InChIKey of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?
The InChIKey is XRCVLSHFLVHQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46ClF4N5O2S4.C9H18NO4P/c1-30(2)56-31(3)45(59-4)43(44(56)32-10-12-34(47)13-11-32)33-26-35(48)28-38(27-33)55-23-21-54(22-24-55)37-16-14-36(15-17-37)53-61-40-18-19-41(42(29-40)62(57,58)46(49,50)51)52-20-25-60-39-8-6-5-7-9-39;1-2-10-5-3-8(4-6-10)9(11)14-7-15(12)13/h5-19,26-30,52-53H,20-25H2,1-4H3;8,12-13H,2-7H2,1H3.
What are the key properties of 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?
4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid has a molecular weight of 1175.84 g/mol, XLogP of 13.68, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid is sourced from PubChem (CID 145134564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).