6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

C27H33F3N4O2S — CID 144901579

IUPAC6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCSNC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H33F3N4O2S/c1-16-11-22-21(12-20(16)23(35)33-37-6)32-24(31-17-7-9-19(10-8-17)36-27(28,29)30)34(22)18-13-25(2,3)15-26(4,5)14-18/h7-12,18H,13-15H2,1-6H3,(H,31,32)(H,33,35)
InChIKeySVNDROKTCPIIAM-UHFFFAOYSA-N
MW534.65 g/mol
LogP7.77
Rot. Bonds6

About 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide

6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (PubChem CID 144901579) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
PubChem CID144901579
Molecular FormulaC27H33F3N4O2S
Molecular Weight534.65 g/mol
Exact Mass534.23
IUPAC Name6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
SMILESCSNC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C27H33F3N4O2S/c1-16-11-22-21(12-20(16)23(35)33-37-6)32-24(31-17-7-9-19(10-8-17)36-27(28,29)30)34(22)18-13-25(2,3)15-26(4,5)14-18/h7-12,18H,13-15H2,1-6H3,(H,31,32)(H,33,35)
InChIKeySVNDROKTCPIIAM-UHFFFAOYSA-N
XLogP7.77
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
CID 130363888
methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 118318726
2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
CID 135221581
[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]methanol
CID 130363930
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
CID 118318539
methyl 2-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
6-fluoro-N-methylsulfonyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 118318594
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]propanoic acid
CID 118310295
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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The IUPAC name of 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide (CID 144901579) is 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The canonical SMILES for 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is CSNC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
The InChIKey is SVNDROKTCPIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c1-16-11-22-21(12-20(16)23(35)33-37-6)32-24(31-17-7-9-19(10-8-17)36-27(28,29)30)34(22)18-13-25(2,3)15-26(4,5)14-18/h7-12,18H,13-15H2,1-6H3,(H,31,32)(H,33,35).
What are the key properties of 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide?
6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide is sourced from PubChem (CID 144901579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).