5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide

C33H34FN5O3 — CID 3938909

About 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide

5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide (PubChem CID 3938909) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide
• PubChem CID: 3938909
• Molecular Formula: C33H34FN5O3
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.26
• IUPAC Name: 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2C(=O)NC(C)c2ccccc2)CC1
• InChI: InChI=1S/C33H34FN5O3/c1-23(24-9-4-3-5-10-24)35-32(40)28-22-27(37-33(41)36-26-12-8-11-25(34)21-26)15-16-29(28)38-17-19-39(20-18-38)30-13-6-7-14-31(30)42-2/h3-16,21-23H,17-20H2,1-2H3,(H,35,40)(H2,36,37,41)
• InChIKey: VQAJADLRGRJEOM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	6.30
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-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide?

The IUPAC name of 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide (CID 3938909) is 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide.

What is the SMILES notation for 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide?

The canonical SMILES for 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2C(=O)NC(C)c2ccccc2)CC1.

What is the InChIKey of 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide?

The InChIKey is VQAJADLRGRJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-23(24-9-4-3-5-10-24)35-32(40)28-22-27(37-33(41)36-26-12-8-11-25(34)21-26)15-16-29(28)38-17-19-39(20-18-38)30-13-6-7-14-31(30)42-2/h3-16,21-23H,17-20H2,1-2H3,(H,35,40)(H2,36,37,41).

What are the key properties of 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide?

5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide has a molecular weight of 567.67 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 3938909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).