N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C34H30F6N4O3 — CID 4008168

About N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4008168) has the molecular formula C34H30F6N4O3 and a molecular weight of 656.63 g/mol. Its IUPAC name is N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4008168
• Molecular Formula: C34H30F6N4O3
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.22
• IUPAC Name: N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)NCc2ccccc2)CC1
• InChI: InChI=1S/C34H30F6N4O3/c1-47-30-10-6-5-9-29(30)44-15-13-43(14-16-44)28-12-11-26(20-27(28)32(46)41-21-22-7-3-2-4-8-22)42-31(45)23-17-24(33(35,36)37)19-25(18-23)34(38,39)40/h2-12,17-20H,13-16,21H2,1H3,(H,41,46)(H,42,45)
• InChIKey: UONMDCYCQAADFB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
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 N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4008168) is N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)NCc2ccccc2)CC1.

What is the InChIKey of N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is UONMDCYCQAADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N4O3/c1-47-30-10-6-5-9-29(30)44-15-13-43(14-16-44)28-12-11-26(20-27(28)32(46)41-21-22-7-3-2-4-8-22)42-31(45)23-17-24(33(35,36)37)19-25(18-23)34(38,39)40/h2-12,17-20H,13-16,21H2,1H3,(H,41,46)(H,42,45).

What are the key properties of N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 656.63 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4008168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).