1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone

C24H26BrClFN3O2 — CID 58324265

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCN3CCCCC3)cc21
InChIInChI=1S/C24H26BrClFN3O2/c1-29-15-28-24-21(29)13-18(22(31)14-32-10-9-30-7-3-2-4-8-30)19(23(24)27)11-16-5-6-17(25)12-20(16)26/h5-6,12-13,15H,2-4,7-11,14H2,1H3
InChIKeyOLXJGXRKAAXYLG-UHFFFAOYSA-N
MW522.85 g/mol
LogP5.40
Rot. Bonds8

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone (PubChem CID 58324265) has the molecular formula C24H26BrClFN3O2 and a molecular weight of 522.85 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone
PubChem CID58324265
Molecular FormulaC24H26BrClFN3O2
Molecular Weight522.85 g/mol
Exact Mass521.09
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone
SMILESCn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCN3CCCCC3)cc21
InChIInChI=1S/C24H26BrClFN3O2/c1-29-15-28-24-21(29)13-18(22(31)14-32-10-9-30-7-3-2-4-8-30)19(23(24)27)11-16-5-6-17(25)12-20(16)26/h5-6,12-13,15H,2-4,7-11,14H2,1H3
InChIKeyOLXJGXRKAAXYLG-UHFFFAOYSA-N
XLogP5.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone (CID 58324265) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone is Cn1cnc2c(F)c(Cc3ccc(Br)cc3Cl)c(C(=O)COCCN3CCCCC3)cc21.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone?
The InChIKey is OLXJGXRKAAXYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O2/c1-29-15-28-24-21(29)13-18(22(31)14-32-10-9-30-7-3-2-4-8-30)19(23(24)27)11-16-5-6-17(25)12-20(16)26/h5-6,12-13,15H,2-4,7-11,14H2,1H3.
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone has a molecular weight of 522.85 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-piperidin-1-ylethoxy)ethanone is sourced from PubChem (CID 58324265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).