1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C26H30F3N3O3S — CID 59192437

IUPAC1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccccc4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C26H30F3N3O3S/c1-17(33)31-13-11-18(12-14-31)16-32-22-10-9-19(15-21(22)30-24(32)25(2,3)4)36(34,35)23-8-6-5-7-20(23)26(27,28)29/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyDYPLLXFCHBFZCO-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.44
Rot. Bonds4

About 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 59192437) has the molecular formula C26H30F3N3O3S and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID59192437
Molecular FormulaC26H30F3N3O3S
Molecular Weight521.61 g/mol
Exact Mass521.20
IUPAC Name1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccccc4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C26H30F3N3O3S/c1-17(33)31-13-11-18(12-14-31)16-32-22-10-9-19(15-21(22)30-24(32)25(2,3)4)36(34,35)23-8-6-5-7-20(23)26(27,28)29/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyDYPLLXFCHBFZCO-UHFFFAOYSA-N
XLogP5.44
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 59192437) is 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccccc4C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is DYPLLXFCHBFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3S/c1-17(33)31-13-11-18(12-14-31)16-32-22-10-9-19(15-21(22)30-24(32)25(2,3)4)36(34,35)23-8-6-5-7-20(23)26(27,28)29/h5-10,15,18H,11-14,16H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 521.61 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59192437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).