1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C27H26F3N3O3S — CID 130432839

IUPAC1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H26F3N3O3S/c1-3-33-24-14-9-20(26(34)31-17-19-7-12-22(13-8-19)37(35,36)4-2)16-23(24)32-25(33)15-18-5-10-21(11-6-18)27(28,29)30/h5-14,16H,3-4,15,17H2,1-2H3,(H,31,34)
InChIKeyLKJUXVLJKRMZMD-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.39
Rot. Bonds8

About 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 130432839) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID130432839
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C27H26F3N3O3S/c1-3-33-24-14-9-20(26(34)31-17-19-7-12-22(13-8-19)37(35,36)4-2)16-23(24)32-25(33)15-18-5-10-21(11-6-18)27(28,29)30/h5-14,16H,3-4,15,17H2,1-2H3,(H,31,34)
InChIKeyLKJUXVLJKRMZMD-UHFFFAOYSA-N
XLogP5.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 130432839) is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is CCn1c(Cc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is LKJUXVLJKRMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-3-33-24-14-9-20(26(34)31-17-19-7-12-22(13-8-19)37(35,36)4-2)16-23(24)32-25(33)15-18-5-10-21(11-6-18)27(28,29)30/h5-14,16H,3-4,15,17H2,1-2H3,(H,31,34).
What are the key properties of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 529.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130432839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).