N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide

C27H34ClFN4O2 — CID 140666345

IUPACN-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCCC3)ccc21
InChIInChI=1S/C27H34ClFN4O2/c1-19(30-20(2)34)18-33-26-11-9-22(35-15-7-14-32-12-5-3-4-6-13-32)17-25(26)31-27(33)21-8-10-24(29)23(28)16-21/h8-11,16-17,19H,3-7,12-15,18H2,1-2H3,(H,30,34)
InChIKeyAWYVUARTBDLBAF-UHFFFAOYSA-N
MW501.05 g/mol
LogP5.67
Rot. Bonds9

About N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide

N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide (PubChem CID 140666345) has the molecular formula C27H34ClFN4O2 and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide
PubChem CID140666345
Molecular FormulaC27H34ClFN4O2
Molecular Weight501.05 g/mol
Exact Mass500.24
IUPAC NameN-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCCC3)ccc21
InChIInChI=1S/C27H34ClFN4O2/c1-19(30-20(2)34)18-33-26-11-9-22(35-15-7-14-32-12-5-3-4-6-13-32)17-25(26)31-27(33)21-8-10-24(29)23(28)16-21/h8-11,16-17,19H,3-7,12-15,18H2,1-2H3,(H,30,34)
InChIKeyAWYVUARTBDLBAF-UHFFFAOYSA-N
XLogP5.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide (CID 140666345) is N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCN3CCCCCC3)ccc21.
What is the InChIKey of N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide?
The InChIKey is AWYVUARTBDLBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4O2/c1-19(30-20(2)34)18-33-26-11-9-22(35-15-7-14-32-12-5-3-4-6-13-32)17-25(26)31-27(33)21-8-10-24(29)23(28)16-21/h8-11,16-17,19H,3-7,12-15,18H2,1-2H3,(H,30,34).
What are the key properties of N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide?
N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide has a molecular weight of 501.05 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-(azepan-1-yl)propoxy]-2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 140666345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).