potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate

C65H65F6KN12O4 — CID 157176076

IUPACpotassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate
SMILESCC.CC(C)(C)[O-].COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[K+]
InChIInChI=1S/C29H23F3N6O.C19H17N3O2.C11H10F3N3.C4H9O.C2H6.K/c1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-4(2,3)5;1-2;/h3-10,12-17H,11H2,1-2H3,(H,36,39);3-10,12H,11H2,1-2H3;2-6H,15H2,1H3;1-3H3;1-2H3;/q;;;-1;;+1
InChIKeyAOACZXUPRYSPCS-UHFFFAOYSA-N
MW1231.40 g/mol
LogP10.38
Rot. Bonds11

About potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate

potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate (PubChem CID 157176076) has the molecular formula C65H65F6KN12O4 and a molecular weight of 1231.40 g/mol. Its IUPAC name is potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate
PubChem CID157176076
Molecular FormulaC65H65F6KN12O4
Molecular Weight1231.40 g/mol
Exact Mass1230.48
IUPAC Namepotassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate
SMILESCC.CC(C)(C)[O-].COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[K+]
InChIInChI=1S/C29H23F3N6O.C19H17N3O2.C11H10F3N3.C4H9O.C2H6.K/c1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-4(2,3)5;1-2;/h3-10,12-17H,11H2,1-2H3,(H,36,39);3-10,12H,11H2,1-2H3;2-6H,15H2,1H3;1-3H3;1-2H3;/q;;;-1;;+1
InChIKeyAOACZXUPRYSPCS-UHFFFAOYSA-N
XLogP10.38
TPSA217.46 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.40
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate with MolForge

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Related Compounds

Methyl 4-(4-amino-6-(4-(1-(2-(dimethylamino)ethyl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidin-1-yl)pyrimidin-5-yl)benzoate
CID 89442534
Methyl 4-[4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 117704694
[3-[[7-[[2-Methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 11365941
(1S,4S)-5-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67128150
4-[[2-[2-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-4-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]carbamoyl]benzoic acid
CID 67128220
N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 67309577
[3-[[7-[Methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 69285215
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;phthalic acid
CID 90214564
2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
CID 139534454
Methyl 3-[8-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridin-7-yl]benzoate
CID 140861914
Benzyl 2-[8-amino-1-[1-oxo-2-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-6-yl]imidazo[1,5-a]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 141536753
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid
CID 142696096

Frequently Asked Questions

What is the IUPAC name of potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate?
The IUPAC name of potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate (CID 157176076) is potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate.
What is the SMILES notation for potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate?
The canonical SMILES for potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate is CC.CC(C)(C)[O-].COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[K+].
What is the InChIKey of potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate?
The InChIKey is AOACZXUPRYSPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O.C19H17N3O2.C11H10F3N3.C4H9O.C2H6.K/c1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-4(2,3)5;1-2;/h3-10,12-17H,11H2,1-2H3,(H,36,39);3-10,12H,11H2,1-2H3;2-6H,15H2,1H3;1-3H3;1-2H3;/q;;;-1;;+1.
What are the key properties of potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate?
potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate has a molecular weight of 1231.40 g/mol, XLogP of 10.38, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;2-methylpropan-2-olate is sourced from PubChem (CID 157176076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).