2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole

C25H26ClF3N4 — CID 42639448

IUPAC2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3c(Cl)cn4CCCCC3CCNCC3)[nH]c2c1
InChIInChI=1S/C25H26ClF3N4/c26-19-15-33(13-2-1-4-16-9-11-30-12-10-16)22-6-3-5-18(23(19)22)24-31-20-8-7-17(25(27,28)29)14-21(20)32-24/h3,5-8,14-16,30H,1-2,4,9-13H2,(H,31,32)
InChIKeyXEZKRUCMMAJSQQ-UHFFFAOYSA-N
MW474.96 g/mol
LogP7.03
Rot. Bonds6

About 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole

2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 42639448) has the molecular formula C25H26ClF3N4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID42639448
Molecular FormulaC25H26ClF3N4
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3c(Cl)cn4CCCCC3CCNCC3)[nH]c2c1
InChIInChI=1S/C25H26ClF3N4/c26-19-15-33(13-2-1-4-16-9-11-30-12-10-16)22-6-3-5-18(23(19)22)24-31-20-8-7-17(25(27,28)29)14-21(20)32-24/h3,5-8,14-16,30H,1-2,4,9-13H2,(H,31,32)
InChIKeyXEZKRUCMMAJSQQ-UHFFFAOYSA-N
XLogP7.03
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.96
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 42639448) is 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole is FC(F)(F)c1ccc2nc(-c3cccc4c3c(Cl)cn4CCCCC3CCNCC3)[nH]c2c1.
What is the InChIKey of 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is XEZKRUCMMAJSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4/c26-19-15-33(13-2-1-4-16-9-11-30-12-10-16)22-6-3-5-18(23(19)22)24-31-20-8-7-17(25(27,28)29)14-21(20)32-24/h3,5-8,14-16,30H,1-2,4,9-13H2,(H,31,32).
What are the key properties of 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 474.96 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(4-piperidin-4-ylbutyl)indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 42639448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).