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

C23H18F6N6 — CID 11612897

IUPAC4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(-c2ccncc2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C23H18F6N6/c24-22(25,26)15-12-16(14-3-6-30-7-4-14)19-18(13-15)32-21(33-19)35-10-8-34(9-11-35)20-17(23(27,28)29)2-1-5-31-20/h1-7,12-13H,8-11H2,(H,32,33)
InChIKeyMZCNYIPYPOBMSO-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.38
Rot. Bonds3

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

4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11612897) has the molecular formula C23H18F6N6 and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11612897
Molecular FormulaC23H18F6N6
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(-c2ccncc2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C23H18F6N6/c24-22(25,26)15-12-16(14-3-6-30-7-4-14)19-18(13-15)32-21(33-19)35-10-8-34(9-11-35)20-17(23(27,28)29)2-1-5-31-20/h1-7,12-13H,8-11H2,(H,32,33)
InChIKeyMZCNYIPYPOBMSO-UHFFFAOYSA-N
XLogP5.38
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11612897) is 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1cc(-c2ccncc2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is MZCNYIPYPOBMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N6/c24-22(25,26)15-12-16(14-3-6-30-7-4-14)19-18(13-15)32-21(33-19)35-10-8-34(9-11-35)20-17(23(27,28)29)2-1-5-31-20/h1-7,12-13H,8-11H2,(H,32,33).
What are the key properties of 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 492.43 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).