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

C60H55F3N12O3 — CID 161054370

IUPACethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESCCOC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cc(N)cc(-n2cnc(C)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O.C20H19N3O2.C11H13N3/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;1-3-25-20(24)15-7-6-14(2)17(11-15)12-19-22-10-8-18(23-19)16-5-4-9-21-13-16;1-8-3-10(12)5-11(4-8)14-6-9(2)13-7-14/h3-10,12-17H,11H2,1-2H3,(H,36,39);4-11,13H,3,12H2,1-2H3;3-7H,12H2,1-2H3
InChIKeyUCNXSKYLHCITJU-UHFFFAOYSA-N
MW1049.17 g/mol
LogP11.89
Rot. Bonds12

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

ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 161054370) has the molecular formula C60H55F3N12O3 and a molecular weight of 1049.17 g/mol. Its IUPAC name is ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Nameethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
PubChem CID161054370
Molecular FormulaC60H55F3N12O3
Molecular Weight1049.17 g/mol
Exact Mass1048.45
IUPAC Nameethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESCCOC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cc(N)cc(-n2cnc(C)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O.C20H19N3O2.C11H13N3/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;1-3-25-20(24)15-7-6-14(2)17(11-15)12-19-22-10-8-18(23-19)16-5-4-9-21-13-16;1-8-3-10(12)5-11(4-8)14-6-9(2)13-7-14/h3-10,12-17H,11H2,1-2H3,(H,36,39);4-11,13H,3,12H2,1-2H3;3-7H,12H2,1-2H3
InChIKeyUCNXSKYLHCITJU-UHFFFAOYSA-N
XLogP11.89
TPSA194.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.17
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-[[4-[5-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 127041836
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
US9718828, Example, 107
CID 90323689
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
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-[5-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]pyrazin-2-yl]ethenyl]benzamide
CID 53339749
(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
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
Methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate
CID 70818096
4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide mono benzyl sulfonate salt
CID 86622567
4-Fluoro-2-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo-[1,2-a]pyrazin-6-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate
CID 86684129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The IUPAC name of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (CID 161054370) is ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is CCOC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cc(N)cc(-n2cnc(C)c2)c1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The InChIKey is UCNXSKYLHCITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O.C20H19N3O2.C11H13N3/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;1-3-25-20(24)15-7-6-14(2)17(11-15)12-19-22-10-8-18(23-19)16-5-4-9-21-13-16;1-8-3-10(12)5-11(4-8)14-6-9(2)13-7-14/h3-10,12-17H,11H2,1-2H3,(H,36,39);4-11,13H,3,12H2,1-2H3;3-7H,12H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 1049.17 g/mol, XLogP of 11.89, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;3-methyl-5-(4-methylimidazol-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 161054370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).