potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride

C43H50ClF2K43N2O4 — CID 159590551

IUPACpotassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
SMILESC.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.Cl.[H-].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K]
InChIInChI=1S/2C21H22FNO2.CH4.ClH.43K.H/c2*1-5-10-23(14-17-6-8-18(22)9-7-17)19-11-15(2)20(16(3)12-19)13-21(24)25-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1,6-9,11-12H,10,13-14H2,2-4H3;1H4;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1
InChIKeyFHWKMMMBQPOTTL-UHFFFAOYSA-N
MW2413.55 g/mol
LogP-10.22
Rot. Bonds12

About potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride

potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride (PubChem CID 159590551) has the molecular formula C43H50ClF2K43N2O4 and a molecular weight of 2413.55 g/mol. Its IUPAC name is potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride.

Molecular Properties

Compound Namepotassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
PubChem CID159590551
Molecular FormulaC43H50ClF2K43N2O4
Molecular Weight2413.55 g/mol
Exact Mass2406.78
IUPAC Namepotassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
SMILESC.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.Cl.[H-].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K]
InChIInChI=1S/2C21H22FNO2.CH4.ClH.43K.H/c2*1-5-10-23(14-17-6-8-18(22)9-7-17)19-11-15(2)20(16(3)12-19)13-21(24)25-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1,6-9,11-12H,10,13-14H2,2-4H3;1H4;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1
InChIKeyFHWKMMMBQPOTTL-UHFFFAOYSA-N
XLogP-10.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5002413.55
LogP ≤ 5-10.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371
methyl N-[2-cyano-4-[(4-fluorophenyl)methyl-[4-[5-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)-3-methylphenyl]but-2-ynyl]amino]phenyl]carbamate
CID 134515388
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
CID 158932013
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[4-fluoro-N-(2-oxobut-3-ynyl)anilino]acetate
CID 142217394
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride?
The IUPAC name of potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride (CID 159590551) is potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride.
What is the SMILES notation for potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride?
The canonical SMILES for potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride is C.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.C#CCN(Cc1ccc(F)cc1)c1cc(C)c(CC(=O)OC)c(C)c1.Cl.[H-].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].
What is the InChIKey of potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride?
The InChIKey is FHWKMMMBQPOTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22FNO2.CH4.ClH.43K.H/c2*1-5-10-23(14-17-6-8-18(22)9-7-17)19-11-15(2)20(16(3)12-19)13-21(24)25-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1,6-9,11-12H,10,13-14H2,2-4H3;1H4;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride?
potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride has a molecular weight of 2413.55 g/mol, XLogP of -10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride is sourced from PubChem (CID 159590551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).