2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

C31H28F3N7O — CID 25194852

IUPAC2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1nc2c(OCCN3CCN(c4cccc5[nH]c(-c6ccc(-n7cccc7)cc6)nc45)CC3)cccc2[nH]1
InChIInChI=1S/C31H28F3N7O/c32-31(33,34)30-36-24-6-4-8-26(28(24)38-30)42-20-19-39-15-17-41(18-16-39)25-7-3-5-23-27(25)37-29(35-23)21-9-11-22(12-10-21)40-13-1-2-14-40/h1-14H,15-20H2,(H,35,37)(H,36,38)
InChIKeyLNTSLMNLMDCGBY-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.12
Rot. Bonds7

About 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole

2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25194852) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID25194852
Molecular FormulaC31H28F3N7O
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC Name2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1nc2c(OCCN3CCN(c4cccc5[nH]c(-c6ccc(-n7cccc7)cc6)nc45)CC3)cccc2[nH]1
InChIInChI=1S/C31H28F3N7O/c32-31(33,34)30-36-24-6-4-8-26(28(24)38-30)42-20-19-39-15-17-41(18-16-39)25-7-3-5-23-27(25)37-29(35-23)21-9-11-22(12-10-21)40-13-1-2-14-40/h1-14H,15-20H2,(H,35,37)(H,36,38)
InChIKeyLNTSLMNLMDCGBY-UHFFFAOYSA-N
XLogP6.12
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25194852) is 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1nc2c(OCCN3CCN(c4cccc5[nH]c(-c6ccc(-n7cccc7)cc6)nc45)CC3)cccc2[nH]1.
What is the InChIKey of 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is LNTSLMNLMDCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O/c32-31(33,34)30-36-24-6-4-8-26(28(24)38-30)42-20-19-39-15-17-41(18-16-39)25-7-3-5-23-27(25)37-29(35-23)21-9-11-22(12-10-21)40-13-1-2-14-40/h1-14H,15-20H2,(H,35,37)(H,36,38).
What are the key properties of 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 571.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25194852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).