3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C29H30F3N5O2 — CID 68686739

About 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide

3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 68686739) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 68686739
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CN(C)CCCc1cc(NC(=O)C=Cc2cccc(Oc3ccnc(C4=NCCN4)c3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F3N5O2/c1-37(2)14-4-6-21-15-22(29(30,31)32)18-23(16-21)36-27(38)9-8-20-5-3-7-24(17-20)39-25-10-11-33-26(19-25)28-34-12-13-35-28/h3,5,7-11,15-19H,4,6,12-14H2,1-2H3,(H,34,35)(H,36,38)
• InChIKey: ZZGNDIIICBFRJN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 68686739) is 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide is CN(C)CCCc1cc(NC(=O)C=Cc2cccc(Oc3ccnc(C4=NCCN4)c3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZZGNDIIICBFRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-37(2)14-4-6-21-15-22(29(30,31)32)18-23(16-21)36-27(38)9-8-20-5-3-7-24(17-20)39-25-10-11-33-26(19-25)28-34-12-13-35-28/h3,5,7-11,15-19H,4,6,12-14H2,1-2H3,(H,34,35)(H,36,38).

What are the key properties of 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide?

3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 537.59 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 68686739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).