N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide

C27H25Cl3FN5O — CID 21100917

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide (PubChem CID 21100917) has the molecular formula C27H25Cl3FN5O and a molecular weight of 560.89 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide
• PubChem CID: 21100917
• Molecular Formula: C27H25Cl3FN5O
• Molecular Weight: 560.89 g/mol
• Exact Mass: 559.11
• IUPAC Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide
• SMILES: O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(F)c1
• InChI: InChI=1S/C27H25Cl3FN5O/c28-18-3-1-4-19(14-18)36-11-9-35(10-12-36)8-2-7-32-27(37)17-5-6-20(23(31)13-17)26-33-24-15-21(29)22(30)16-25(24)34-26/h1,3-6,13-16H,2,7-12H2,(H,32,37)(H,33,34)
• InChIKey: OFPRHWNZKLPEJG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.89
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide?

The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide (CID 21100917) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide.

What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide?

The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(F)c1.

What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide?

The InChIKey is OFPRHWNZKLPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3FN5O/c28-18-3-1-4-19(14-18)36-11-9-35(10-12-36)8-2-7-32-27(37)17-5-6-20(23(31)13-17)26-33-24-15-21(29)22(30)16-25(24)34-26/h1,3-6,13-16H,2,7-12H2,(H,32,37)(H,33,34).

What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide?

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide has a molecular weight of 560.89 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 21100917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).