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

C27H22F6N8O2 — CID 11365464

IUPAC4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H22F6N8O2/c1-3-16-12-18(26(28,29)30)13-21-22(16)40(2)25(34-19-8-10-20(11-9-19)43-27(31,32)33)41(21)14-15-4-6-17(7-5-15)23(42)35-24-36-38-39-37-24/h4-13H,3,14H2,1-2H3,(H2,35,36,37,38,39,42)/b34-25+
InChIKeyCQYDBHOKXJAPLY-YQCHCMBFSA-N
MW604.52 g/mol
LogP5.51
Rot. Bonds7

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

4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11365464) has the molecular formula C27H22F6N8O2 and a molecular weight of 604.52 g/mol. Its IUPAC name is 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11365464
Molecular FormulaC27H22F6N8O2
Molecular Weight604.52 g/mol
Exact Mass604.18
IUPAC Name4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C27H22F6N8O2/c1-3-16-12-18(26(28,29)30)13-21-22(16)40(2)25(34-19-8-10-20(11-9-19)43-27(31,32)33)41(21)14-15-4-6-17(7-5-15)23(42)35-24-36-38-39-37-24/h4-13H,3,14H2,1-2H3,(H2,35,36,37,38,39,42)/b34-25+
InChIKeyCQYDBHOKXJAPLY-YQCHCMBFSA-N
XLogP5.51
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11365464) is 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CQYDBHOKXJAPLY-YQCHCMBFSA-N. The full InChI is InChI=1S/C27H22F6N8O2/c1-3-16-12-18(26(28,29)30)13-21-22(16)40(2)25(34-19-8-10-20(11-9-19)43-27(31,32)33)41(21)14-15-4-6-17(7-5-15)23(42)35-24-36-38-39-37-24/h4-13H,3,14H2,1-2H3,(H2,35,36,37,38,39,42)/b34-25+.
What are the key properties of 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 604.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11365464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).