2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol

C28H20ClF7N2O2 — CID 58920081

About 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol

2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol (PubChem CID 58920081) has the molecular formula C28H20ClF7N2O2 and a molecular weight of 584.92 g/mol. Its IUPAC name is 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

• Compound Name: 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol
• PubChem CID: 58920081
• Molecular Formula: C28H20ClF7N2O2
• Molecular Weight: 584.92 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol
• SMILES: Oc1ccc(OC(F)(F)F)cc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H20ClF7N2O2/c29-21-6-9-25(37-16-21)26(14-17-4-2-1-3-5-17,19-11-20(27(31,32)33)13-22(30)12-19)38-15-18-10-23(7-8-24(18)39)40-28(34,35)36/h1-13,16,38-39H,14-15H2
• InChIKey: VUUBLUSWVBMLPS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.92
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol?

The IUPAC name of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol (CID 58920081) is 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol.

What is the SMILES notation for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol?

The canonical SMILES for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol is Oc1ccc(OC(F)(F)F)cc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol?

The InChIKey is VUUBLUSWVBMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF7N2O2/c29-21-6-9-25(37-16-21)26(14-17-4-2-1-3-5-17,19-11-20(27(31,32)33)13-22(30)12-19)38-15-18-10-23(7-8-24(18)39)40-28(34,35)36/h1-13,16,38-39H,14-15H2.

What are the key properties of 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol?

2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol has a molecular weight of 584.92 g/mol, XLogP of 7.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 58920081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).