2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C22H23F3N4O3S — CID 3000085

IUPAC2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O3S/c1-2-20-26-18-8-3-4-9-19(18)29(20)15-21(30)27-10-12-28(13-11-27)33(31,32)17-7-5-6-16(14-17)22(23,24)25/h3-9,14H,2,10-13,15H2,1H3
InChIKeyNYBHQRSNFQMKOD-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.15
Rot. Bonds5

About 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 3000085) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID3000085
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H23F3N4O3S/c1-2-20-26-18-8-3-4-9-19(18)29(20)15-21(30)27-10-12-28(13-11-27)33(31,32)17-7-5-6-16(14-17)22(23,24)25/h3-9,14H,2,10-13,15H2,1H3
InChIKeyNYBHQRSNFQMKOD-UHFFFAOYSA-N
XLogP3.15
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 3000085) is 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is NYBHQRSNFQMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-2-20-26-18-8-3-4-9-19(18)29(20)15-21(30)27-10-12-28(13-11-27)33(31,32)17-7-5-6-16(14-17)22(23,24)25/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 480.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbenzimidazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 3000085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).