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

C28H27F3N8O — CID 11238141

IUPAC4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1/c(=N\c2ccc(C(C)(C)C)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H27F3N8O/c1-27(2,3)19-9-12-21(13-10-19)32-26-38(4)22-14-11-20(28(29,30)31)15-23(22)39(26)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-15H,16H2,1-4H3,(H2,33,34,35,36,37,40)/b32-26+
InChIKeyIGOMNSMJCFZMDU-HMZBKAONSA-N
MW548.57 g/mol
LogP5.34
Rot. Bonds5

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

4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11238141) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11238141
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1/c(=N\c2ccc(C(C)(C)C)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H27F3N8O/c1-27(2,3)19-9-12-21(13-10-19)32-26-38(4)22-14-11-20(28(29,30)31)15-23(22)39(26)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-15H,16H2,1-4H3,(H2,33,34,35,36,37,40)/b32-26+
InChIKeyIGOMNSMJCFZMDU-HMZBKAONSA-N
XLogP5.34
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(4-tert-butylphenyl)imino-3-methyl-4-propoxy-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11444850
4-[[5,6-dichloro-2-(3,4-dichlorophenyl)imino-3-methylbenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11168984
4-[[2-(3,5-dichlorophenyl)imino-6-methoxy-3-methylbenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11306983
4-[[5,6-dichloro-3-methyl-2-(4-phenylmethoxyphenyl)iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 58875277
3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11191800
4-[(4-tert-butylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide;hydrochloride
CID 22501762
N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 143077365
4-[[1-[3,5-bis(trifluoromethyl)anilino]ethenylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 142253894
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549819
4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123093

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11238141) is 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1/c(=N\c2ccc(C(C)(C)C)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is IGOMNSMJCFZMDU-HMZBKAONSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-27(2,3)19-9-12-21(13-10-19)32-26-38(4)22-14-11-20(28(29,30)31)15-23(22)39(26)16-17-5-7-18(8-6-17)24(40)33-25-34-36-37-35-25/h5-15H,16H2,1-4H3,(H2,33,34,35,36,37,40)/b32-26+.
What are the key properties of 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-tert-butylphenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11238141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).