2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol

C28H36F3N3O2 — CID 135221581

IUPAC2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCc1cc2c(cc1C(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H36F3N3O2/c1-17-12-23-22(13-21(17)27(6,7)35)33-24(32-18-8-10-20(11-9-18)36-28(29,30)31)34(23)19-14-25(2,3)16-26(4,5)15-19/h8-13,19,35H,14-16H2,1-7H3,(H,32,33)
InChIKeyDJHWCMGNXAMDJB-UHFFFAOYSA-N
MW503.61 g/mol
LogP7.99
Rot. Bonds5

About 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol

2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (PubChem CID 135221581) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
PubChem CID135221581
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol
SMILESCc1cc2c(cc1C(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C28H36F3N3O2/c1-17-12-23-22(13-21(17)27(6,7)35)33-24(32-18-8-10-20(11-9-18)36-28(29,30)31)34(23)19-14-25(2,3)16-26(4,5)15-19/h8-13,19,35H,14-16H2,1-7H3,(H,32,33)
InChIKeyDJHWCMGNXAMDJB-UHFFFAOYSA-N
XLogP7.99
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]methanol
CID 130363930
methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 118318726
6-methyl-N-methylsulfanyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxamide
CID 144901579
ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
CID 130363888
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 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
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
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-2-amine
CID 118311095
6-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
CID 145066745
2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol
CID 130363893

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The IUPAC name of 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol (CID 135221581) is 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is Cc1cc2c(cc1C(C)(C)O)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
The InChIKey is DJHWCMGNXAMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-17-12-23-22(13-21(17)27(6,7)35)33-24(32-18-8-10-20(11-9-18)36-28(29,30)31)34(23)19-14-25(2,3)16-26(4,5)15-19/h8-13,19,35H,14-16H2,1-7H3,(H,32,33).
What are the key properties of 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol?
2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol has a molecular weight of 503.61 g/mol, XLogP of 7.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 135221581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).