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

C25H18F9N5O — CID 11534895

IUPAC4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)c1
InChIInChI=1S/C25H18F9N5O/c26-23(27,28)15-12-17(14-3-1-4-16(11-14)40-25(32,33)34)20-19(13-15)36-22(37-20)39-9-7-38(8-10-39)21-18(24(29,30)31)5-2-6-35-21/h1-6,11-13H,7-10H2,(H,36,37)
InChIKeyXYBUBAWPEKATEM-UHFFFAOYSA-N
MW575.44 g/mol
LogP6.89
Rot. Bonds4

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

4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11534895) has the molecular formula C25H18F9N5O and a molecular weight of 575.44 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11534895
Molecular FormulaC25H18F9N5O
Molecular Weight575.44 g/mol
Exact Mass575.14
IUPAC Name4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)c1
InChIInChI=1S/C25H18F9N5O/c26-23(27,28)15-12-17(14-3-1-4-16(11-14)40-25(32,33)34)20-19(13-15)36-22(37-20)39-9-7-38(8-10-39)21-18(24(29,30)31)5-2-6-35-21/h1-6,11-13H,7-10H2,(H,36,37)
InChIKeyXYBUBAWPEKATEM-UHFFFAOYSA-N
XLogP6.89
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.44
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11534895) is 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)Oc1cccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)c1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is XYBUBAWPEKATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N5O/c26-23(27,28)15-12-17(14-3-1-4-16(11-14)40-25(32,33)34)20-19(13-15)36-22(37-20)39-9-7-38(8-10-39)21-18(24(29,30)31)5-2-6-35-21/h1-6,11-13H,7-10H2,(H,36,37).
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 575.44 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).