2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol

C31H34F3N3O2 — CID 130363893

IUPAC2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol
SMILESCc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3C2CC(C)CC(C)(C)C2)cc(C)c1O
InChIInChI=1S/C31H34F3N3O2/c1-18-12-24(17-30(4,5)16-18)37-27-11-6-21(22-13-19(2)28(38)20(3)14-22)15-26(27)36-29(37)35-23-7-9-25(10-8-23)39-31(32,33)34/h6-11,13-15,18,24,38H,12,16-17H2,1-5H3,(H,35,36)
InChIKeyPHJFIMMUQDBAEE-UHFFFAOYSA-N
MW537.63 g/mol
LogP9.06
Rot. Bonds5

About 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol

2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol (PubChem CID 130363893) has the molecular formula C31H34F3N3O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol
PubChem CID130363893
Molecular FormulaC31H34F3N3O2
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Name2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol
SMILESCc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3C2CC(C)CC(C)(C)C2)cc(C)c1O
InChIInChI=1S/C31H34F3N3O2/c1-18-12-24(17-30(4,5)16-18)37-27-11-6-21(22-13-19(2)28(38)20(3)14-22)15-26(27)36-29(37)35-23-7-9-25(10-8-23)39-31(32,33)34/h6-11,13-15,18,24,38H,12,16-17H2,1-5H3,(H,35,36)
InChIKeyPHJFIMMUQDBAEE-UHFFFAOYSA-N
XLogP9.06
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol?
The IUPAC name of 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol (CID 130363893) is 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol is Cc1cc(-c2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)cc2)n3C2CC(C)CC(C)(C)C2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol?
The InChIKey is PHJFIMMUQDBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O2/c1-18-12-24(17-30(4,5)16-18)37-27-11-6-21(22-13-19(2)28(38)20(3)14-22)15-26(27)36-29(37)35-23-7-9-25(10-8-23)39-31(32,33)34/h6-11,13-15,18,24,38H,12,16-17H2,1-5H3,(H,35,36).
What are the key properties of 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol?
2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol has a molecular weight of 537.63 g/mol, XLogP of 9.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]phenol is sourced from PubChem (CID 130363893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).