1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C23H32F3N3O3S — CID 25094337

IUPAC1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H32F3N3O3S/c1-16(30)28-11-8-17(9-12-28)15-29-20-7-6-18(14-19(20)27-21(29)22(2,3)4)33(31,32)13-5-10-23(24,25)26/h6-7,14,17H,5,8-13,15H2,1-4H3
InChIKeyYSRPUVLRLQPVGV-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 25094337) has the molecular formula C23H32F3N3O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID25094337
Molecular FormulaC23H32F3N3O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H32F3N3O3S/c1-16(30)28-11-8-17(9-12-28)15-29-20-7-6-18(14-19(20)27-21(29)22(2,3)4)33(31,32)13-5-10-23(24,25)26/h6-7,14,17H,5,8-13,15H2,1-4H3
InChIKeyYSRPUVLRLQPVGV-UHFFFAOYSA-N
XLogP4.71
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 25094337) is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is YSRPUVLRLQPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O3S/c1-16(30)28-11-8-17(9-12-28)15-29-20-7-6-18(14-19(20)27-21(29)22(2,3)4)33(31,32)13-5-10-23(24,25)26/h6-7,14,17H,5,8-13,15H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 487.59 g/mol, XLogP of 4.71, 6 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-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25094337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).