N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C24H20F3N3O3S — CID 53345978

IUPACN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14,30H,8,13H2,1H3,(H,28,29)
InChIKeyXEABIAFVAJGRSA-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.48
Rot. Bonds7

About N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 53345978) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID53345978
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC NameN-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14,30H,8,13H2,1H3,(H,28,29)
InChIKeyXEABIAFVAJGRSA-UHFFFAOYSA-N
XLogP5.48
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 53345978) is N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XEABIAFVAJGRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14,30H,8,13H2,1H3,(H,28,29).
What are the key properties of N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 53345978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).