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

C29H31FN4O3 — CID 1059350

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

3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 1059350) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 1059350
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C29H31FN4O3/c1-37-27-10-3-2-9-26(27)33-17-15-32(16-18-33)25-12-11-23(20-24(25)29(36)34-13-4-5-14-34)31-28(35)21-7-6-8-22(30)19-21/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,31,35)
• InChIKey: ZXLYXOKXUBQVLA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.65
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 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 1059350) is 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1.

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

The InChIKey is ZXLYXOKXUBQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-37-27-10-3-2-9-26(27)33-17-15-32(16-18-33)25-12-11-23(20-24(25)29(36)34-13-4-5-14-34)31-28(35)21-7-6-8-22(30)19-21/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,31,35).

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

3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 502.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 1059350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).