2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole

C21H30F3N3O2S — CID 57392500

IUPAC2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1
InChIInChI=1S/C21H30F3N3O2S/c1-20(2,3)19-26-17-13-16(30(28,29)12-4-9-21(22,23)24)5-6-18(17)27(19)14-15-7-10-25-11-8-15/h5-6,13,15,25H,4,7-12,14H2,1-3H3
InChIKeyFGXSFAPEIMHFJS-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.45
Rot. Bonds6

About 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole

2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole (PubChem CID 57392500) has the molecular formula C21H30F3N3O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
PubChem CID57392500
Molecular FormulaC21H30F3N3O2S
Molecular Weight445.55 g/mol
Exact Mass445.20
IUPAC Name2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1
InChIInChI=1S/C21H30F3N3O2S/c1-20(2,3)19-26-17-13-16(30(28,29)12-4-9-21(22,23)24)5-6-18(17)27(19)14-15-7-10-25-11-8-15/h5-6,13,15,25H,4,7-12,14H2,1-3H3
InChIKeyFGXSFAPEIMHFJS-UHFFFAOYSA-N
XLogP4.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole?
The IUPAC name of 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole (CID 57392500) is 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1.
What is the InChIKey of 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole?
The InChIKey is FGXSFAPEIMHFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2S/c1-20(2,3)19-26-17-13-16(30(28,29)12-4-9-21(22,23)24)5-6-18(17)27(19)14-15-7-10-25-11-8-15/h5-6,13,15,25H,4,7-12,14H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole?
2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole has a molecular weight of 445.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole is sourced from PubChem (CID 57392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).