6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C25H18F9N5 — CID 11714487

IUPAC6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1
InChIInChI=1S/C25H18F9N5/c26-23(27,28)15-5-3-14(4-6-15)16-12-19-20(13-18(16)25(32,33)34)37-22(36-19)39-10-8-38(9-11-39)21-17(24(29,30)31)2-1-7-35-21/h1-7,12-13H,8-11H2,(H,36,37)
InChIKeyRPRXYBAWGKWROS-UHFFFAOYSA-N
MW559.44 g/mol
LogP7.01
Rot. Bonds3

About 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11714487) has the molecular formula C25H18F9N5 and a molecular weight of 559.44 g/mol. Its IUPAC name is 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11714487
Molecular FormulaC25H18F9N5
Molecular Weight559.44 g/mol
Exact Mass559.14
IUPAC Name6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1
InChIInChI=1S/C25H18F9N5/c26-23(27,28)15-5-3-14(4-6-15)16-12-19-20(13-18(16)25(32,33)34)37-22(36-19)39-10-8-38(9-11-39)21-17(24(29,30)31)2-1-7-35-21/h1-7,12-13H,8-11H2,(H,36,37)
InChIKeyRPRXYBAWGKWROS-UHFFFAOYSA-N
XLogP7.01
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11714487) is 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1ccc(-c2cc3nc(N4CCN(c5ncccc5C(F)(F)F)CC4)[nH]c3cc2C(F)(F)F)cc1.
What is the InChIKey of 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is RPRXYBAWGKWROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N5/c26-23(27,28)15-5-3-14(4-6-15)16-12-19-20(13-18(16)25(32,33)34)37-22(36-19)39-10-8-38(9-11-39)21-17(24(29,30)31)2-1-7-35-21/h1-7,12-13H,8-11H2,(H,36,37).
What are the key properties of 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 559.44 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11714487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).