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

C26H20F6N8O2 — CID 11490222

IUPAC4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C26H20F6N8O2/c1-14-11-17(25(27,28)29)12-20-21(14)39(2)24(33-18-7-9-19(10-8-18)42-26(30,31)32)40(20)13-15-3-5-16(6-4-15)22(41)34-23-35-37-38-36-23/h3-12H,13H2,1-2H3,(H2,34,35,36,37,38,41)/b33-24+
InChIKeyWVVNRDWHUBNPAJ-IWBSIUBASA-N
MW590.49 g/mol
LogP5.25
Rot. Bonds6

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

4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11490222) has the molecular formula C26H20F6N8O2 and a molecular weight of 590.49 g/mol. Its IUPAC name is 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11490222
Molecular FormulaC26H20F6N8O2
Molecular Weight590.49 g/mol
Exact Mass590.16
IUPAC Name4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C26H20F6N8O2/c1-14-11-17(25(27,28)29)12-20-21(14)39(2)24(33-18-7-9-19(10-8-18)42-26(30,31)32)40(20)13-15-3-5-16(6-4-15)22(41)34-23-35-37-38-36-23/h3-12H,13H2,1-2H3,(H2,34,35,36,37,38,41)/b33-24+
InChIKeyWVVNRDWHUBNPAJ-IWBSIUBASA-N
XLogP5.25
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11490222) is 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cc1cc(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-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is WVVNRDWHUBNPAJ-IWBSIUBASA-N. The full InChI is InChI=1S/C26H20F6N8O2/c1-14-11-17(25(27,28)29)12-20-21(14)39(2)24(33-18-7-9-19(10-8-18)42-26(30,31)32)40(20)13-15-3-5-16(6-4-15)22(41)34-23-35-37-38-36-23/h3-12H,13H2,1-2H3,(H2,34,35,36,37,38,41)/b33-24+.
What are the key properties of 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 590.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11490222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).