3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

C20H16ClF4N3O — CID 165144209

About 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165144209) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
• PubChem CID: 165144209
• Molecular Formula: C20H16ClF4N3O
• Molecular Weight: 425.81 g/mol
• Exact Mass: 425.09
• IUPAC Name: 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
• SMILES: Fc1ccc2cnccc2c1CNC1CC(Oc2cnc(Cl)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C20H16ClF4N3O/c21-19-17(20(23,24)25)7-14(9-28-19)29-13-5-12(6-13)27-10-16-15-3-4-26-8-11(15)1-2-18(16)22/h1-4,7-9,12-13,27H,5-6,10H2
• InChIKey: MCNFAJCRLJYTPN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?

The IUPAC name of 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165144209) is 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

What is the SMILES notation for 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?

The canonical SMILES for 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is Fc1ccc2cnccc2c1CNC1CC(Oc2cnc(Cl)c(C(F)(F)F)c2)C1.

What is the InChIKey of 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?

The InChIKey is MCNFAJCRLJYTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c21-19-17(20(23,24)25)7-14(9-28-19)29-13-5-12(6-13)27-10-16-15-3-4-26-8-11(15)1-2-18(16)22/h1-4,7-9,12-13,27H,5-6,10H2.

What are the key properties of 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?

3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 425.81 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165144209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).