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

C24H34F3N3O3S — CID 57390698

IUPAC1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIInChI=1S/C24H34F3N3O3S/c1-5-21(31)29-12-9-17(10-13-29)16-30-20-8-7-18(15-19(20)28-22(30)23(2,3)4)34(32,33)14-6-11-24(25,26)27/h7-8,15,17H,5-6,9-14,16H2,1-4H3
InChIKeyDBZDXLVCZLZWKE-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.10
Rot. Bonds7

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

1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 57390698) has the molecular formula C24H34F3N3O3S and a molecular weight of 501.62 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID57390698
Molecular FormulaC24H34F3N3O3S
Molecular Weight501.62 g/mol
Exact Mass501.23
IUPAC Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCC(F)(F)F)ccc32)CC1
InChIInChI=1S/C24H34F3N3O3S/c1-5-21(31)29-12-9-17(10-13-29)16-30-20-8-7-18(15-19(20)28-22(30)23(2,3)4)34(32,33)14-6-11-24(25,26)27/h7-8,15,17H,5-6,9-14,16H2,1-4H3
InChIKeyDBZDXLVCZLZWKE-UHFFFAOYSA-N
XLogP5.10
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.10
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]propan-1-one?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 57390698) is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is DBZDXLVCZLZWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O3S/c1-5-21(31)29-12-9-17(10-13-29)16-30-20-8-7-18(15-19(20)28-22(30)23(2,3)4)34(32,33)14-6-11-24(25,26)27/h7-8,15,17H,5-6,9-14,16H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 501.62 g/mol, XLogP of 5.10, 7 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]propan-1-one is sourced from PubChem (CID 57390698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).