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

C26H22F4N8O — CID 11387112

IUPAC4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C26H22F4N8O/c1-3-16-12-18(26(28,29)30)13-21-22(16)37(2)25(31-20-10-8-19(27)9-11-20)38(21)14-15-4-6-17(7-5-15)23(39)32-24-33-35-36-34-24/h4-13H,3,14H2,1-2H3,(H2,32,33,34,35,36,39)/b31-25+
InChIKeyPOORGDSMXJTXRW-QCKNELIISA-N
MW538.51 g/mol
LogP4.75
Rot. Bonds6

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

4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11387112) has the molecular formula C26H22F4N8O and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11387112
Molecular FormulaC26H22F4N8O
Molecular Weight538.51 g/mol
Exact Mass538.19
IUPAC Name4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C26H22F4N8O/c1-3-16-12-18(26(28,29)30)13-21-22(16)37(2)25(31-20-10-8-19(27)9-11-20)38(21)14-15-4-6-17(7-5-15)23(39)32-24-33-35-36-34-24/h4-13H,3,14H2,1-2H3,(H2,32,33,34,35,36,39)/b31-25+
InChIKeyPOORGDSMXJTXRW-QCKNELIISA-N
XLogP4.75
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11387112) is 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-ethyl-2-(4-fluorophenyl)imino-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(F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is POORGDSMXJTXRW-QCKNELIISA-N. The full InChI is InChI=1S/C26H22F4N8O/c1-3-16-12-18(26(28,29)30)13-21-22(16)37(2)25(31-20-10-8-19(27)9-11-20)38(21)14-15-4-6-17(7-5-15)23(39)32-24-33-35-36-34-24/h4-13H,3,14H2,1-2H3,(H2,32,33,34,35,36,39)/b31-25+.
What are the key properties of 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-2-(4-fluorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11387112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).