N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide

C21H22Cl2FN3O2 — CID 140666348

IUPACN-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCCl)cc21
InChIInChI=1S/C21H22Cl2FN3O2/c1-13(25-14(2)28)12-27-20-11-16(29-9-3-8-22)5-7-19(20)26-21(27)15-4-6-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,28)
InChIKeyTYMFWXUZAPTSIY-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.03
Rot. Bonds8

About N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide

N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide (PubChem CID 140666348) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
PubChem CID140666348
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC NameN-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCCl)cc21
InChIInChI=1S/C21H22Cl2FN3O2/c1-13(25-14(2)28)12-27-20-11-16(29-9-3-8-22)5-7-19(20)26-21(27)15-4-6-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,28)
InChIKeyTYMFWXUZAPTSIY-UHFFFAOYSA-N
XLogP5.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-5-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]propan-2-yl]acetamide;hydrochloride
CID 140666363
N-[1-[2-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666375
1-[2-(3-chloro-4-fluorophenyl)-5-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one;1-[2-(3-chloro-4-fluorophenyl)-6-hydroxybenzimidazol-1-yl]-4-methylpentan-2-one
CID 161237180
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
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
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968171
N-[1-[2-(3-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)indol-1-yl]propan-2-yl]acetamide
CID 140666340
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
N-[1-[2-(3-chlorophenyl)-5-[3-(4-hydroxypiperidin-1-yl)propoxy]indol-1-yl]propan-2-yl]acetamide
CID 140666329
1-[6-chloro-2-(3-methylphenyl)benzimidazol-1-yl]propan-2-ol
CID 46308322
[2-[4-[1-[bis(2-methylpropoxy)phosphoryloxymethyl]-6-[3-(dimethylamino)propoxy]benzimidazol-2-yl]phenyl]-6-[3-(dimethylamino)propoxy]benzimidazol-1-yl]methyl bis(2-methylpropyl) phosphate
CID 138648986

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide (CID 140666348) is N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCCl)cc21.
What is the InChIKey of N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide?
The InChIKey is TYMFWXUZAPTSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c1-13(25-14(2)28)12-27-20-11-16(29-9-3-8-22)5-7-19(20)26-21(27)15-4-6-18(24)17(23)10-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide?
N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide has a molecular weight of 438.33 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-4-fluorophenyl)-6-(3-chloropropoxy)benzimidazol-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 140666348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).