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

C30H31F3N8O — CID 11421820

IUPAC4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C30H31F3N8O/c1-6-19-15-22(30(31,32)33)16-24-25(19)40(5)28(34-23-13-11-21(12-14-23)29(2,3)4)41(24)17-18-7-9-20(10-8-18)26(42)35-27-36-38-39-37-27/h7-16H,6,17H2,1-5H3,(H2,35,36,37,38,39,42)/b34-28+
InChIKeyHSTGPLBUAKBMNV-CDSHQWRTSA-N
MW576.63 g/mol
LogP5.90
Rot. Bonds6

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

4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11421820) has the molecular formula C30H31F3N8O and a molecular weight of 576.63 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11421820
Molecular FormulaC30H31F3N8O
Molecular Weight576.63 g/mol
Exact Mass576.26
IUPAC Name4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C30H31F3N8O/c1-6-19-15-22(30(31,32)33)16-24-25(19)40(5)28(34-23-13-11-21(12-14-23)29(2,3)4)41(24)17-18-7-9-20(10-8-18)26(42)35-27-36-38-39-37-27/h7-16H,6,17H2,1-5H3,(H2,35,36,37,38,39,42)/b34-28+
InChIKeyHSTGPLBUAKBMNV-CDSHQWRTSA-N
XLogP5.90
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11421820) is 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCc1cc(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-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is HSTGPLBUAKBMNV-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H31F3N8O/c1-6-19-15-22(30(31,32)33)16-24-25(19)40(5)28(34-23-13-11-21(12-14-23)29(2,3)4)41(24)17-18-7-9-20(10-8-18)26(42)35-27-36-38-39-37-27/h7-16H,6,17H2,1-5H3,(H2,35,36,37,38,39,42)/b34-28+.
What are the key properties of 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 576.63 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)imino-4-ethyl-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11421820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).