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

C29H26F6N8O2 — CID 57401986

IUPAC4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C29H26F6N8O2/c1-3-4-5-19-14-20(28(30,31)32)15-23-24(19)42(2)27(36-21-10-12-22(13-11-21)45-29(33,34)35)43(23)16-17-6-8-18(9-7-17)25(44)37-26-38-40-41-39-26/h6-15H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,44)/b36-27+
InChIKeyKAXGDCVKDLAZFQ-KJFHWCLQSA-N
MW632.57 g/mol
LogP6.29
Rot. Bonds9

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

4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 57401986) has the molecular formula C29H26F6N8O2 and a molecular weight of 632.57 g/mol. Its IUPAC name is 4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID57401986
Molecular FormulaC29H26F6N8O2
Molecular Weight632.57 g/mol
Exact Mass632.21
IUPAC Name4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1cc(C(F)(F)F)cc2c1n(C)/c(=N\c1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C29H26F6N8O2/c1-3-4-5-19-14-20(28(30,31)32)15-23-24(19)42(2)27(36-21-10-12-22(13-11-21)45-29(33,34)35)43(23)16-17-6-8-18(9-7-17)25(44)37-26-38-40-41-39-26/h6-15H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,44)/b36-27+
InChIKeyKAXGDCVKDLAZFQ-KJFHWCLQSA-N
XLogP6.29
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-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-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 57401986) is 4-[[4-butyl-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-butyl-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-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCCCc1cc(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-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KAXGDCVKDLAZFQ-KJFHWCLQSA-N. The full InChI is InChI=1S/C29H26F6N8O2/c1-3-4-5-19-14-20(28(30,31)32)15-23-24(19)42(2)27(36-21-10-12-22(13-11-21)45-29(33,34)35)43(23)16-17-6-8-18(9-7-17)25(44)37-26-38-40-41-39-26/h6-15H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,44)/b36-27+.
What are the key properties of 4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 632.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 57401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).