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

C27H25F3N8O — CID 11180162

IUPAC4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H25F3N8O/c1-4-18-13-20(27(28,29)30)14-22-23(18)37(3)26(31-21-11-5-16(2)6-12-21)38(22)15-17-7-9-19(10-8-17)24(39)32-25-33-35-36-34-25/h5-14H,4,15H2,1-3H3,(H2,32,33,34,35,36,39)/b31-26+
InChIKeyWOURZOXAQQKDEF-GKPLWNPISA-N
MW534.55 g/mol
LogP4.92
Rot. Bonds6

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

4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11180162) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11180162
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H25F3N8O/c1-4-18-13-20(27(28,29)30)14-22-23(18)37(3)26(31-21-11-5-16(2)6-12-21)38(22)15-17-7-9-19(10-8-17)24(39)32-25-33-35-36-34-25/h5-14H,4,15H2,1-3H3,(H2,32,33,34,35,36,39)/b31-26+
InChIKeyWOURZOXAQQKDEF-GKPLWNPISA-N
XLogP4.92
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11180162) is 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(C)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is WOURZOXAQQKDEF-GKPLWNPISA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-4-18-13-20(27(28,29)30)14-22-23(18)37(3)26(31-21-11-5-16(2)6-12-21)38(22)15-17-7-9-19(10-8-17)24(39)32-25-33-35-36-34-25/h5-14H,4,15H2,1-3H3,(H2,32,33,34,35,36,39)/b31-26+.
What are the key properties of 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 534.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-3-methyl-2-(4-methylphenyl)imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11180162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).