7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C26H23BrF3N3OS — CID 155178501

IUPAC7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cc(Br)c3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1
InChIInChI=1S/C26H23BrF3N3OS/c1-3-35-20-10-6-17(7-11-20)15-31-25(34)18-13-21(27)24-22(14-18)32-23(33(24)2)12-16-4-8-19(9-5-16)26(28,29)30/h4-11,13-14H,3,12,15H2,1-2H3,(H,31,34)
InChIKeyRJAKXWFXPLCRPX-UHFFFAOYSA-N
MW562.46 g/mol
LogP6.99
Rot. Bonds7

About 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 155178501) has the molecular formula C26H23BrF3N3OS and a molecular weight of 562.46 g/mol. Its IUPAC name is 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID155178501
Molecular FormulaC26H23BrF3N3OS
Molecular Weight562.46 g/mol
Exact Mass561.07
IUPAC Name7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cc(Br)c3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1
InChIInChI=1S/C26H23BrF3N3OS/c1-3-35-20-10-6-17(7-11-20)15-31-25(34)18-13-21(27)24-22(14-18)32-23(33(24)2)12-16-4-8-19(9-5-16)26(28,29)30/h4-11,13-14H,3,12,15H2,1-2H3,(H,31,34)
InChIKeyRJAKXWFXPLCRPX-UHFFFAOYSA-N
XLogP6.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-hydroxy-5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 17478378
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride
CID 70255602
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
1-cyclopropyl-N-[(5-ethylsulfanyl-2-pyridinyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432993
4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 145483705
N-[(1-propylbenzimidazol-5-yl)methyl]-4-(trifluoromethyl)benzamide
CID 50844722
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 155178501) is 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is CCSc1ccc(CNC(=O)c2cc(Br)c3c(c2)nc(Cc2ccc(C(F)(F)F)cc2)n3C)cc1.
What is the InChIKey of 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is RJAKXWFXPLCRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3N3OS/c1-3-35-20-10-6-17(7-11-20)15-31-25(34)18-13-21(27)24-22(14-18)32-23(33(24)2)12-16-4-8-19(9-5-16)26(28,29)30/h4-11,13-14H,3,12,15H2,1-2H3,(H,31,34).
What are the key properties of 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 562.46 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-ethylsulfanylphenyl)methyl]-1-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155178501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).