4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide

C29H30Cl2FN5O2 — CID 21100990

About 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide

4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide (PubChem CID 21100990) has the molecular formula C29H30Cl2FN5O2 and a molecular weight of 570.50 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide.

Molecular Properties

• Compound Name: 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide
• PubChem CID: 21100990
• Molecular Formula: C29H30Cl2FN5O2
• Molecular Weight: 570.50 g/mol
• Exact Mass: 569.18
• IUPAC Name: 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide
• SMILES: CCOc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1
• InChI: InChI=1S/C29H30Cl2FN5O2/c1-2-39-27-15-19(7-8-22(27)28-34-25-17-23(31)24(32)18-26(25)35-28)29(38)33-9-4-10-36-11-13-37(14-12-36)21-6-3-5-20(30)16-21/h3,5-8,15-18H,2,4,9-14H2,1H3,(H,33,38)(H,34,35)
• InChIKey: LMTNQCKBZCTTJG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide (CID 21100990) is 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide.

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

The canonical SMILES for 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide is CCOc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1.

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

The InChIKey is LMTNQCKBZCTTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O2/c1-2-39-27-15-19(7-8-22(27)28-34-25-17-23(31)24(32)18-26(25)35-28)29(38)33-9-4-10-36-11-13-37(14-12-36)21-6-3-5-20(30)16-21/h3,5-8,15-18H,2,4,9-14H2,1H3,(H,33,38)(H,34,35).

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

4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide has a molecular weight of 570.50 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide is sourced from PubChem (CID 21100990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).