5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

C29H33F3N4O3 — CID 130363858

IUPAC5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCCOc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1
InChIInChI=1S/C29H33F3N4O3/c1-6-37-26-25(18(3)39-35-26)19-7-12-24-23(14-19)34-27(36(24)21-13-17(2)15-28(4,5)16-21)33-20-8-10-22(11-9-20)38-29(30,31)32/h7-12,14,17,21H,6,13,15-16H2,1-5H3,(H,33,34)
InChIKeyLEMLYPLCWHQZGX-UHFFFAOYSA-N
MW542.60 g/mol
LogP8.43
Rot. Bonds7

About 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (PubChem CID 130363858) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
PubChem CID130363858
Molecular FormulaC29H33F3N4O3
Molecular Weight542.60 g/mol
Exact Mass542.25
IUPAC Name5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCCOc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1
InChIInChI=1S/C29H33F3N4O3/c1-6-37-26-25(18(3)39-35-26)19-7-12-24-23(14-19)34-27(36(24)21-13-17(2)15-28(4,5)16-21)33-20-8-10-22(11-9-20)38-29(30,31)32/h7-12,14,17,21H,6,13,15-16H2,1-5H3,(H,33,34)
InChIKeyLEMLYPLCWHQZGX-UHFFFAOYSA-N
XLogP8.43
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The IUPAC name of 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (CID 130363858) is 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.
What is the SMILES notation for 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The canonical SMILES for 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is CCOc1noc(C)c1-c1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CC(C)CC(C)(C)C1.
What is the InChIKey of 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The InChIKey is LEMLYPLCWHQZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-6-37-26-25(18(3)39-35-26)19-7-12-24-23(14-19)34-27(36(24)21-13-17(2)15-28(4,5)16-21)33-20-8-10-22(11-9-20)38-29(30,31)32/h7-12,14,17,21H,6,13,15-16H2,1-5H3,(H,33,34).
What are the key properties of 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine has a molecular weight of 542.60 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is sourced from PubChem (CID 130363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).