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

C34H34F3N5O3 — CID 42756318

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 42756318) has the molecular formula C34H34F3N5O3 and a molecular weight of 617.67 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• PubChem CID: 42756318
• Molecular Formula: C34H34F3N5O3
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2C(=O)NCCc2ccccc2)CC1
• InChI: InChI=1S/C34H34F3N5O3/c1-45-31-14-8-7-13-30(31)42-21-19-41(20-22-42)29-16-15-25(23-26(29)32(43)38-18-17-24-9-3-2-4-10-24)39-33(44)40-28-12-6-5-11-27(28)34(35,36)37/h2-16,23H,17-22H2,1H3,(H,38,43)(H2,39,40,44)
• InChIKey: RXJZBNRJPVAIMB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	6.66
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 42756318) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2C(=O)NCCc2ccccc2)CC1.

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

The InChIKey is RXJZBNRJPVAIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O3/c1-45-31-14-8-7-13-30(31)42-21-19-41(20-22-42)29-16-15-25(23-26(29)32(43)38-18-17-24-9-3-2-4-10-24)39-33(44)40-28-12-6-5-11-27(28)34(35,36)37/h2-16,23H,17-22H2,1H3,(H,38,43)(H2,39,40,44).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 617.67 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 42756318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).