6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

C23H24F3N3O3 — CID 138488128

IUPAC6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C23H24F3N3O3/c1-13-4-3-5-16(10-13)29-20-11-14(2)18(21(30)31)12-19(20)28-22(29)27-15-6-8-17(9-7-15)32-23(24,25)26/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyPCIUBZIHMDUDLY-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.44
Rot. Bonds5

About 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid

6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (PubChem CID 138488128) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
PubChem CID138488128
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1
InChIInChI=1S/C23H24F3N3O3/c1-13-4-3-5-16(10-13)29-20-11-14(2)18(21(30)31)12-19(20)28-22(29)27-15-6-8-17(9-7-15)32-23(24,25)26/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyPCIUBZIHMDUDLY-UHFFFAOYSA-N
XLogP6.44
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-(3-methylcyclohexyl)-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138488767
6-methyl-1-[(1S,3R)-3-methylcyclohexyl]-2-(4-propan-2-yloxyanilino)benzimidazole-5-carboxylic acid
CID 138487350
2-[6-methoxy-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetic acid;propane
CID 145203026
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
1-[(1S,3R)-3-methylcyclohexyl]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 118311083
1,6-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 144901775
2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]propanoic acid
CID 118310295
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
3-(3,5-dimethylcyclohexyl)-N,N-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 145066523

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The IUPAC name of 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid (CID 138488128) is 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is Cc1cc2c(cc1C(=O)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)C1.
What is the InChIKey of 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
The InChIKey is PCIUBZIHMDUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-13-4-3-5-16(10-13)29-20-11-14(2)18(21(30)31)12-19(20)28-22(29)27-15-6-8-17(9-7-15)32-23(24,25)26/h6-9,11-13,16H,3-5,10H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid?
6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid has a molecular weight of 447.46 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138488128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).