6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C21H24F3N5 — CID 11711131

IUPAC6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C21H24F3N5/c1-20(2,3)14-6-7-16-17(13-14)27-19(26-16)29-11-9-28(10-12-29)18-15(21(22,23)24)5-4-8-25-18/h4-8,13H,9-12H2,1-3H3,(H,26,27)
InChIKeyUGQHQQHLNZVKEI-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.60
Rot. Bonds2

About 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11711131) has the molecular formula C21H24F3N5 and a molecular weight of 403.45 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11711131
Molecular FormulaC21H24F3N5
Molecular Weight403.45 g/mol
Exact Mass403.20
IUPAC Name6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C21H24F3N5/c1-20(2,3)14-6-7-16-17(13-14)27-19(26-16)29-11-9-28(10-12-29)18-15(21(22,23)24)5-4-8-25-18/h4-8,13H,9-12H2,1-3H3,(H,26,27)
InChIKeyUGQHQQHLNZVKEI-UHFFFAOYSA-N
XLogP4.60
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11711131) is 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is UGQHQQHLNZVKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5/c1-20(2,3)14-6-7-16-17(13-14)27-19(26-16)29-11-9-28(10-12-29)18-15(21(22,23)24)5-4-8-25-18/h4-8,13H,9-12H2,1-3H3,(H,26,27).
What are the key properties of 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 403.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11711131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).