5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

C33H34FN5O3 — CID 1065484

About 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide

5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (PubChem CID 1065484) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 1065484
• Molecular Formula: C33H34FN5O3
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.26
• IUPAC Name: 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccccc3F)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C33H34FN5O3/c1-42-31-14-8-7-13-30(31)39-21-19-38(20-22-39)29-16-15-25(36-33(41)37-28-12-6-5-11-27(28)34)23-26(29)32(40)35-18-17-24-9-3-2-4-10-24/h2-16,23H,17-22H2,1H3,(H,35,40)(H2,36,37,41)
• InChIKey: ZQMFAFNVQALOHG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
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 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide (CID 1065484) is 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccccc3F)cc2C(=O)NCCc2ccccc2)CC1.

What is the InChIKey of 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

The InChIKey is ZQMFAFNVQALOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-42-31-14-8-7-13-30(31)39-21-19-38(20-22-39)29-16-15-25(36-33(41)37-28-12-6-5-11-27(28)34)23-26(29)32(40)35-18-17-24-9-3-2-4-10-24/h2-16,23H,17-22H2,1H3,(H,35,40)(H2,36,37,41).

What are the key properties of 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide?

5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 567.67 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1065484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).