N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide

C30H33FN4O3 — CID 42672561

About N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide (PubChem CID 42672561) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
• PubChem CID: 42672561
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)N3CCCC3)c2)cc1
• InChI: InChI=1S/C30H33FN4O3/c1-38-25-11-8-22(9-12-25)29(36)32-24-10-13-28(26(20-24)30(37)35-14-4-5-15-35)34-18-16-33(17-19-34)21-23-6-2-3-7-27(23)31/h2-3,6-13,20H,4-5,14-19,21H2,1H3,(H,32,36)
• InChIKey: JJSUHQKWSZYGMM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide (CID 42672561) is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)N3CCCC3)c2)cc1.

What is the InChIKey of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide?

The InChIKey is JJSUHQKWSZYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-38-25-11-8-22(9-12-25)29(36)32-24-10-13-28(26(20-24)30(37)35-14-4-5-15-35)34-18-16-33(17-19-34)21-23-6-2-3-7-27(23)31/h2-3,6-13,20H,4-5,14-19,21H2,1H3,(H,32,36).

What are the key properties of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide?

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide has a molecular weight of 516.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 42672561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).