bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate

C59H60Cl2F6I2N8O14S2 — CID 161352832

IUPACbis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
SMILESC.CCO.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.II.O
InChIInChI=1S/2C21H16ClF3N4O3.2C7H8O3S.C2H6O.CH4.I2.H2O/c2*1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3;;1-2;/h2*2-11H,1H3,(H,26,30)(H2,28,29,31);2*2-5H,1H3,(H,8,9,10);3H,2H2,1H3;1H4;;1H2
InChIKeyXMOHVENNCODIEB-UHFFFAOYSA-N
MW1608.01 g/mol
LogP15.16
Rot. Bonds12

About bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate

bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate (PubChem CID 161352832) has the molecular formula C59H60Cl2F6I2N8O14S2 and a molecular weight of 1608.01 g/mol. Its IUPAC name is bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate.

Molecular Properties

Compound Namebis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
PubChem CID161352832
Molecular FormulaC59H60Cl2F6I2N8O14S2
Molecular Weight1608.01 g/mol
Exact Mass1606.10
IUPAC Namebis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
SMILESC.CCO.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.II.O
InChIInChI=1S/2C21H16ClF3N4O3.2C7H8O3S.C2H6O.CH4.I2.H2O/c2*1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3;;1-2;/h2*2-11H,1H3,(H,26,30)(H2,28,29,31);2*2-5H,1H3,(H,8,9,10);3H,2H2,1H3;1H4;;1H2
InChIKeyXMOHVENNCODIEB-UHFFFAOYSA-N
XLogP15.16
TPSA345.17 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001608.01
LogP ≤ 515.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87074850
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87279788
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 162316382
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;trihydrate
CID 159977993
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;pentane
CID 144702966
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 71609370
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
CID 135213694

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate?
The IUPAC name of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate (CID 161352832) is bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate.
What is the SMILES notation for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate?
The canonical SMILES for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate is C.CCO.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.II.O.
What is the InChIKey of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate?
The InChIKey is XMOHVENNCODIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16ClF3N4O3.2C7H8O3S.C2H6O.CH4.I2.H2O/c2*1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;2*1-6-2-4-7(5-3-6)11(8,9)10;1-2-3;;1-2;/h2*2-11H,1H3,(H,26,30)(H2,28,29,31);2*2-5H,1H3,(H,8,9,10);3H,2H2,1H3;1H4;;1H2.
What are the key properties of bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate?
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate has a molecular weight of 1608.01 g/mol, XLogP of 15.16, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate is sourced from PubChem (CID 161352832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).