N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride

C26H33Cl2FN4O2 — CID 140666363

IUPACN-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCC3)ccc21.Cl
InChIInChI=1S/C26H32ClFN4O2.ClH/c1-18(29-19(2)33)17-32-25-10-8-21(34-14-6-13-31-11-4-3-5-12-31)16-24(25)30-26(32)20-7-9-23(28)22(27)15-20;/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,29,33);1H
InChIKeyXTUUICKTCOCNDT-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.70
Rot. Bonds9

About N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride

N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride (PubChem CID 140666363) has the molecular formula C26H33Cl2FN4O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride
PubChem CID140666363
Molecular FormulaC26H33Cl2FN4O2
Molecular Weight523.48 g/mol
Exact Mass522.20
IUPAC NameN-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCC3)ccc21.Cl
InChIInChI=1S/C26H32ClFN4O2.ClH/c1-18(29-19(2)33)17-32-25-10-8-21(34-14-6-13-31-11-4-3-5-12-31)16-24(25)30-26(32)20-7-9-23(28)22(27)15-20;/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,29,33);1H
InChIKeyXTUUICKTCOCNDT-UHFFFAOYSA-N
XLogP5.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3-chloro-4-fluorophenyl)-5-(4-piperidin-1-ylbutoxy)benzimidazol-1-yl]propan-2-yl]acetamide
CID 140666407
N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
CID 140666348
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666375
N-[1-[2-(3-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666340
N-[1-[2-(3-chlorophenyl)-5-[3-(4-hydroxypiperidin-1-yl)propoxy]indol-1-yl]propan-2-yl]acetamide
CID 140666329
N-[1-[2-(3-chlorophenyl)-5-[3-(3-hydroxypiperidin-1-yl)propoxy]indol-1-yl]propan-2-yl]acetamide
CID 140666405
2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide
CID 53344999
2-[2-(3-methoxyphenyl)-4-oxo-7-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68522971
2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276067
2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68521682
2-[2-(3-ethylphenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68525546
2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide
CID 53344998

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride (CID 140666363) is N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride is CC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCC3)ccc21.Cl.
What is the InChIKey of N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride?
The InChIKey is XTUUICKTCOCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O2.ClH/c1-18(29-19(2)33)17-32-25-10-8-21(34-14-6-13-31-11-4-3-5-12-31)16-24(25)30-26(32)20-7-9-23(28)22(27)15-20;/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,29,33);1H.
What are the key properties of N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride?
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride has a molecular weight of 523.48 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 140666363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).