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

C29H30F2N4O2 — CID 42672566

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

3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 42672566) has the molecular formula C29H30F2N4O2 and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42672566
• Molecular Formula: C29H30F2N4O2
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(C(=O)N2CCCC2)c1)c1cccc(F)c1
• InChI: InChI=1S/C29H30F2N4O2/c30-23-8-5-7-21(18-23)28(36)32-24-10-11-27(25(19-24)29(37)35-12-3-4-13-35)34-16-14-33(15-17-34)20-22-6-1-2-9-26(22)31/h1-2,5-11,18-19H,3-4,12-17,20H2,(H,32,36)
• InChIKey: MHRQBVVHDBJWCQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 42672566) is 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)c(C(=O)N2CCCC2)c1)c1cccc(F)c1.

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

The InChIKey is MHRQBVVHDBJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O2/c30-23-8-5-7-21(18-23)28(36)32-24-10-11-27(25(19-24)29(37)35-12-3-4-13-35)34-16-14-33(15-17-34)20-22-6-1-2-9-26(22)31/h1-2,5-11,18-19H,3-4,12-17,20H2,(H,32,36).

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

3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 504.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42672566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).