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

C29H32F3N5O3 — CID 42659925

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 42659925) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• PubChem CID: 42659925
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2C(=O)NC(C)C)CC1
• InChI: InChI=1S/C29H32F3N5O3/c1-19(2)33-27(38)21-18-20(34-28(39)35-23-9-5-4-8-22(23)29(30,31)32)12-13-24(21)36-14-16-37(17-15-36)25-10-6-7-11-26(25)40-3/h4-13,18-19H,14-17H2,1-3H3,(H,33,38)(H2,34,35,39)
• InChIKey: MSTWHNLKUYCVGY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.82
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-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 42659925) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

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

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

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

The InChIKey is MSTWHNLKUYCVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-19(2)33-27(38)21-18-20(34-28(39)35-23-9-5-4-8-22(23)29(30,31)32)12-13-24(21)36-14-16-37(17-15-36)25-10-6-7-11-26(25)40-3/h4-13,18-19H,14-17H2,1-3H3,(H,33,38)(H2,34,35,39).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 555.60 g/mol, XLogP of 5.82, 7 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-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 42659925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).