2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

C36H39F3N6O6 — CID 158244716

IUPAC2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21.Cc1nc2c(C(=O)O)cc(N3CCOCC3C)cc2[nH]1
InChIInChI=1S/C22H22F3N3O3.C14H17N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27;1-8-7-20-4-3-17(8)10-5-11(14(18)19)13-12(6-10)15-9(2)16-13/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30);5-6,8H,3-4,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyGFZASYRUDOYVQL-UHFFFAOYSA-N
MW708.74 g/mol
LogP6.05
Rot. Bonds6

About 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (PubChem CID 158244716) has the molecular formula C36H39F3N6O6 and a molecular weight of 708.74 g/mol. Its IUPAC name is 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
PubChem CID158244716
Molecular FormulaC36H39F3N6O6
Molecular Weight708.74 g/mol
Exact Mass708.29
IUPAC Name2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21.Cc1nc2c(C(=O)O)cc(N3CCOCC3C)cc2[nH]1
InChIInChI=1S/C22H22F3N3O3.C14H17N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27;1-8-7-20-4-3-17(8)10-5-11(14(18)19)13-12(6-10)15-9(2)16-13/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30);5-6,8H,3-4,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyGFZASYRUDOYVQL-UHFFFAOYSA-N
XLogP6.05
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.74
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid 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

Gsk-2636771
CID 56949517
US11028054, Example 46
CID 146525317
US11028054, Example 64
CID 146525450
US11028054, Example 84
CID 146580985
2-(difluoromethyl)-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid
CID 56960685
2-[4-[[4-Methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353933
methyl 2-hydroxy-3-[N-[1-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 145971746
2-Morpholin-4-yl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-4-carboxylic acid
CID 15654762
6-Methyl-2-(2,3,5,6-tetrafluoro-4'-piperidin-1-ylmethyl-biphenyl-4-yl)-1H-benzoimidazole-4-carboxylic acid
CID 46947571
6-(4-morpholinyl)-1-(1-naphthalenylmethyl)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid
CID 56960130
US11028054, Example 117
CID 135313994
US11028054, Example 150
CID 146525361

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (CID 158244716) is 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is Cc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21.Cc1nc2c(C(=O)O)cc(N3CCOCC3C)cc2[nH]1.
What is the InChIKey of 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The InChIKey is GFZASYRUDOYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3.C14H17N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27;1-8-7-20-4-3-17(8)10-5-11(14(18)19)13-12(6-10)15-9(2)16-13/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30);5-6,8H,3-4,7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid has a molecular weight of 708.74 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylmorpholin-4-yl)-1H-benzimidazole-4-carboxylic acid;2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 158244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).