4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C27H25F3N8O3 — CID 11250000

IUPAC4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1ccc2c(c1)n(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)/c(=N/c1ccc(OC(F)(F)F)cc1)n2C
InChIInChI=1S/C27H25F3N8O3/c1-3-14-40-21-12-13-22-23(15-21)38(16-17-4-6-18(7-5-17)24(39)32-25-33-35-36-34-25)26(37(22)2)31-19-8-10-20(11-9-19)41-27(28,29)30/h4-13,15H,3,14,16H2,1-2H3,(H2,32,33,34,35,36,39)/b31-26+
InChIKeyYAFVCEBVJOZSCV-GKPLWNPISA-N
MW566.54 g/mol
LogP4.71
Rot. Bonds9

About 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11250000) has the molecular formula C27H25F3N8O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11250000
Molecular FormulaC27H25F3N8O3
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCOc1ccc2c(c1)n(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)/c(=N/c1ccc(OC(F)(F)F)cc1)n2C
InChIInChI=1S/C27H25F3N8O3/c1-3-14-40-21-12-13-22-23(15-21)38(16-17-4-6-18(7-5-17)24(39)32-25-33-35-36-34-25)26(37(22)2)31-19-8-10-20(11-9-19)41-27(28,29)30/h4-13,15H,3,14,16H2,1-2H3,(H2,32,33,34,35,36,39)/b31-26+
InChIKeyYAFVCEBVJOZSCV-GKPLWNPISA-N
XLogP4.71
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11250000) is 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCCOc1ccc2c(c1)n(Cc1ccc(C(=O)Nc3nn[nH]n3)cc1)/c(=N/c1ccc(OC(F)(F)F)cc1)n2C.
What is the InChIKey of 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is YAFVCEBVJOZSCV-GKPLWNPISA-N. The full InChI is InChI=1S/C27H25F3N8O3/c1-3-14-40-21-12-13-22-23(15-21)38(16-17-4-6-18(7-5-17)24(39)32-25-33-35-36-34-25)26(37(22)2)31-19-8-10-20(11-9-19)41-27(28,29)30/h4-13,15H,3,14,16H2,1-2H3,(H2,32,33,34,35,36,39)/b31-26+.
What are the key properties of 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 566.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11250000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).