N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide

C26H26F3N3O2 — CID 58867681

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide (PubChem CID 58867681) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
• PubChem CID: 58867681
• Molecular Formula: C26H26F3N3O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
• SMILES: CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C26H26F3N3O2/c1-31(2)21-14-15-32(17-21)20-11-9-19(10-12-20)30-25(33)18-8-13-24(23(16-18)26(27,28)29)34-22-6-4-3-5-7-22/h3-13,16,21H,14-15,17H2,1-2H3,(H,30,33)
• InChIKey: CVLWUXYVHDUAJW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide (CID 58867681) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)c(C(F)(F)F)c3)cc2)C1.

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

The InChIKey is CVLWUXYVHDUAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-31(2)21-14-15-32(17-21)20-11-9-19(10-12-20)30-25(33)18-8-13-24(23(16-18)26(27,28)29)34-22-6-4-3-5-7-22/h3-13,16,21H,14-15,17H2,1-2H3,(H,30,33).

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

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide has a molecular weight of 469.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58867681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).