N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

C28H31F3N4O — CID 43956827

About N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 43956827) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 43956827
• Molecular Formula: C28H31F3N4O
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.24
• IUPAC Name: N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
• SMILES: CN(C)c1ccc(C(CNC(=O)c2cccc(C(F)(F)F)c2)N2CCN(c3ccccc3)CC2)cc1
• InChI: InChI=1S/C28H31F3N4O/c1-33(2)24-13-11-21(12-14-24)26(35-17-15-34(16-18-35)25-9-4-3-5-10-25)20-32-27(36)22-7-6-8-23(19-22)28(29,30)31/h3-14,19,26H,15-18,20H2,1-2H3,(H,32,36)
• InChIKey: LMILAQBIZJXKET-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide (CID 43956827) is N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(C(CNC(=O)c2cccc(C(F)(F)F)c2)N2CCN(c3ccccc3)CC2)cc1.

What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LMILAQBIZJXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O/c1-33(2)24-13-11-21(12-14-24)26(35-17-15-34(16-18-35)25-9-4-3-5-10-25)20-32-27(36)22-7-6-8-23(19-22)28(29,30)31/h3-14,19,26H,15-18,20H2,1-2H3,(H,32,36).

What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide?

N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 496.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 43956827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).