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

C30H36F3N3O4 — CID 130363888

IUPACethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C30H36F3N3O4/c1-7-39-26(38)14-25(37)22-13-23-24(12-18(22)2)36(20-15-28(3,4)17-29(5,6)16-20)27(35-23)34-19-8-10-21(11-9-19)40-30(31,32)33/h8-13,20H,7,14-17H2,1-6H3,(H,34,35)
InChIKeyLVPORYVQYQJMBY-UHFFFAOYSA-N
MW559.63 g/mol
LogP7.90
Rot. Bonds8

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

ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate (PubChem CID 130363888) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
PubChem CID130363888
Molecular FormulaC30H36F3N3O4
Molecular Weight559.63 g/mol
Exact Mass559.27
IUPAC Nameethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C
InChIInChI=1S/C30H36F3N3O4/c1-7-39-26(38)14-25(37)22-13-23-24(12-18(22)2)36(20-15-28(3,4)17-29(5,6)16-20)27(35-23)34-19-8-10-21(11-9-19)40-30(31,32)33/h8-13,20H,7,14-17H2,1-6H3,(H,34,35)
InChIKeyLVPORYVQYQJMBY-UHFFFAOYSA-N
XLogP7.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate (CID 130363888) is ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc2nc(Nc3ccc(OC(F)(F)F)cc3)n(C3CC(C)(C)CC(C)(C)C3)c2cc1C.
What is the InChIKey of ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate?
The InChIKey is LVPORYVQYQJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-7-39-26(38)14-25(37)22-13-23-24(12-18(22)2)36(20-15-28(3,4)17-29(5,6)16-20)27(35-23)34-19-8-10-21(11-9-19)40-30(31,32)33/h8-13,20H,7,14-17H2,1-6H3,(H,34,35).
What are the key properties of ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate?
ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate has a molecular weight of 559.63 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 130363888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).