4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H33F3N8O2 — CID 11444850

IUPAC4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C31H33F3N8O2/c1-6-15-44-25-17-22(31(32,33)34)16-24-26(25)41(5)29(35-23-13-11-21(12-14-23)30(2,3)4)42(24)18-19-7-9-20(10-8-19)27(43)36-28-37-39-40-38-28/h7-14,16-17H,6,15,18H2,1-5H3,(H2,36,37,38,39,40,43)/b35-29+
InChIKeyLOKUGNIDKBRXJC-OZMGXUMRSA-N
MW606.65 g/mol
LogP6.13
Rot. Bonds8

About 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11444850) has the molecular formula C31H33F3N8O2 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11444850
Molecular FormulaC31H33F3N8O2
Molecular Weight606.65 g/mol
Exact Mass606.27
IUPAC Name4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C31H33F3N8O2/c1-6-15-44-25-17-22(31(32,33)34)16-24-26(25)41(5)29(35-23-13-11-21(12-14-23)30(2,3)4)42(24)18-19-7-9-20(10-8-19)27(43)36-28-37-39-40-38-28/h7-14,16-17H,6,15,18H2,1-5H3,(H2,36,37,38,39,40,43)/b35-29+
InChIKeyLOKUGNIDKBRXJC-OZMGXUMRSA-N
XLogP6.13
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11444850) is 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCCOc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is LOKUGNIDKBRXJC-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H33F3N8O2/c1-6-15-44-25-17-22(31(32,33)34)16-24-26(25)41(5)29(35-23-13-11-21(12-14-23)30(2,3)4)42(24)18-19-7-9-20(10-8-19)27(43)36-28-37-39-40-38-28/h7-14,16-17H,6,15,18H2,1-5H3,(H2,36,37,38,39,40,43)/b35-29+.
What are the key properties of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 606.65 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11444850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).