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

C28H27F6N5 — CID 11720914

IUPAC4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C28H27F6N5/c1-26(2,3)18-8-6-17(7-9-18)20-15-19(27(29,30)31)16-22-23(20)37-25(36-22)39-13-11-38(12-14-39)24-21(28(32,33)34)5-4-10-35-24/h4-10,15-16H,11-14H2,1-3H3,(H,36,37)
InChIKeyXAEWSDMNYPRTQM-UHFFFAOYSA-N
MW547.55 g/mol
LogP7.29
Rot. Bonds3

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

4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11720914) has the molecular formula C28H27F6N5 and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11720914
Molecular FormulaC28H27F6N5
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Name4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C28H27F6N5/c1-26(2,3)18-8-6-17(7-9-18)20-15-19(27(29,30)31)16-22-23(20)37-25(36-22)39-13-11-38(12-14-39)24-21(28(32,33)34)5-4-10-35-24/h4-10,15-16H,11-14H2,1-3H3,(H,36,37)
InChIKeyXAEWSDMNYPRTQM-UHFFFAOYSA-N
XLogP7.29
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11720914) is 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is XAEWSDMNYPRTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5/c1-26(2,3)18-8-6-17(7-9-18)20-15-19(27(29,30)31)16-22-23(20)37-25(36-22)39-13-11-38(12-14-39)24-21(28(32,33)34)5-4-10-35-24/h4-10,15-16H,11-14H2,1-3H3,(H,36,37).
What are the key properties of 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 547.55 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11720914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).