6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

C26H30F3N3O4 — CID 91844689

IUPAC6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-24(2)12-16(13-25(3,4)14-24)32-20-11-21(35-5)18(22(33)34)10-19(20)31-23(32)30-15-6-8-17(9-7-15)36-26(27,28)29/h6-11,16H,12-14H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyGFGUAHJSTJHQPU-UHFFFAOYSA-N
MW505.54 g/mol
LogP7.16
Rot. Bonds6

About 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 91844689) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID91844689
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C26H30F3N3O4/c1-24(2)12-16(13-25(3,4)14-24)32-20-11-21(35-5)18(22(33)34)10-19(20)31-23(32)30-15-6-8-17(9-7-15)36-26(27,28)29/h6-11,16H,12-14H2,1-5H3,(H,30,31)(H,33,34)
InChIKeyGFGUAHJSTJHQPU-UHFFFAOYSA-N
XLogP7.16
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 91844689) is 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is GFGUAHJSTJHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-24(2)12-16(13-25(3,4)14-24)32-20-11-21(35-5)18(22(33)34)10-19(20)31-23(32)30-15-6-8-17(9-7-15)36-26(27,28)29/h6-11,16H,12-14H2,1-5H3,(H,30,31)(H,33,34).
What are the key properties of 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 91844689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).