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

C26H28ClF3N4 — CID 42640588

IUPAC2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCC(CCCCn2cc(Cl)c3c(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C26H28ClF3N4/c1-33-13-10-17(11-14-33)5-2-3-12-34-16-20(27)24-19(6-4-7-23(24)34)25-31-21-9-8-18(26(28,29)30)15-22(21)32-25/h4,6-9,15-17H,2-3,5,10-14H2,1H3,(H,31,32)
InChIKeyIENHEFYBYKYQJR-UHFFFAOYSA-N
MW488.99 g/mol
LogP7.37
Rot. Bonds6

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

2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 42640588) has the molecular formula C26H28ClF3N4 and a molecular weight of 488.99 g/mol. Its IUPAC name is 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID42640588
Molecular FormulaC26H28ClF3N4
Molecular Weight488.99 g/mol
Exact Mass488.20
IUPAC Name2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCC(CCCCn2cc(Cl)c3c(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C26H28ClF3N4/c1-33-13-10-17(11-14-33)5-2-3-12-34-16-20(27)24-19(6-4-7-23(24)34)25-31-21-9-8-18(26(28,29)30)15-22(21)32-25/h4,6-9,15-17H,2-3,5,10-14H2,1H3,(H,31,32)
InChIKeyIENHEFYBYKYQJR-UHFFFAOYSA-N
XLogP7.37
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 57.37
H-Bond Donors ≤ 51
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-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 42640588) is 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole is CN1CCC(CCCCn2cc(Cl)c3c(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cccc32)CC1.
What is the InChIKey of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is IENHEFYBYKYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4/c1-33-13-10-17(11-14-33)5-2-3-12-34-16-20(27)24-19(6-4-7-23(24)34)25-31-21-9-8-18(26(28,29)30)15-22(21)32-25/h4,6-9,15-17H,2-3,5,10-14H2,1H3,(H,31,32).
What are the key properties of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 488.99 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 42640588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).