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

C34H36FN5O3 — CID 3371895

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

5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 3371895) has the molecular formula C34H36FN5O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 3371895
• Molecular Formula: C34H36FN5O3
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.28
• IUPAC Name: 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCc1cccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCc3ccc(F)cc3)c2)c1
• InChI: InChI=1S/C34H36FN5O3/c1-3-24-7-6-8-27(21-24)37-34(42)38-28-15-16-30(29(22-28)33(41)36-23-25-11-13-26(35)14-12-25)39-17-19-40(20-18-39)31-9-4-5-10-32(31)43-2/h4-16,21-22H,3,17-20,23H2,1-2H3,(H,36,41)(H2,37,38,42)
• InChIKey: SIWAYLUVTNEOPB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
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-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 3371895) is 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCc1cccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCc3ccc(F)cc3)c2)c1.

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

The InChIKey is SIWAYLUVTNEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3/c1-3-24-7-6-8-27(21-24)37-34(42)38-28-15-16-30(29(22-28)33(41)36-23-25-11-13-26(35)14-12-25)39-17-19-40(20-18-39)31-9-4-5-10-32(31)43-2/h4-16,21-22H,3,17-20,23H2,1-2H3,(H,36,41)(H2,37,38,42).

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

5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 581.69 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 3371895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).