trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride

C20H17Cl2F4N3O — CID 170556710

About trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride

trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride (PubChem CID 170556710) has the molecular formula C20H17Cl2F4N3O and a molecular weight of 462.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
• PubChem CID: 170556710
• Molecular Formula: C20H17Cl2F4N3O
• Molecular Weight: 462.27 g/mol
• Exact Mass: 461.07
• IUPAC Name: trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride
• SMILES: Cl.Fc1ccc2cnccc2c1CN[C@@H]1CC[C@H]1Oc1cnc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H16ClF4N3O.ClH/c21-19-15(20(23,24)25)7-12(9-28-19)29-18-4-3-17(18)27-10-14-13-5-6-26-8-11(13)1-2-16(14)22;/h1-2,5-9,17-18,27H,3-4,10H2;1H/t17-,18-;/m1./s1
• InChIKey: IUXXJAQEVFEELA-JAXOOIEVSA-N
• XLogP: 5.56
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.27
LogP ≤ 5	5.56
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 trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The IUPAC name of trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride (CID 170556710) is trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride.

What is the SMILES notation for trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The canonical SMILES for trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride is Cl.Fc1ccc2cnccc2c1CN[C@@H]1CC[C@H]1Oc1cnc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

The InChIKey is IUXXJAQEVFEELA-JAXOOIEVSA-N. The full InChI is InChI=1S/C20H16ClF4N3O.ClH/c21-19-15(20(23,24)25)7-12(9-28-19)29-18-4-3-17(18)27-10-14-13-5-6-26-8-11(13)1-2-16(14)22;/h1-2,5-9,17-18,27H,3-4,10H2;1H/t17-,18-;/m1./s1.

What are the key properties of trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride?

trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride has a molecular weight of 462.27 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 170556710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).