3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol

C29H25F5N2O7 — CID 169122647

About 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol

3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol (PubChem CID 169122647) has the molecular formula C29H25F5N2O7 and a molecular weight of 608.52 g/mol. Its IUPAC name is 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol
• PubChem CID: 169122647
• Molecular Formula: C29H25F5N2O7
• Molecular Weight: 608.52 g/mol
• Exact Mass: 608.16
• IUPAC Name: 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol
• SMILES: Oc1ccc2c(C(O)c3c(O)c(O)c(OCCN4CC(CF)C4)c(O)c3O)c(-c3ccc(C(F)(F)F)cc3F)cnc2c1
• InChI: InChI=1S/C29H25F5N2O7/c30-9-13-11-36(12-13)5-6-43-28-26(41)24(39)22(25(40)27(28)42)23(38)21-17-4-2-15(37)8-20(17)35-10-18(21)16-3-1-14(7-19(16)31)29(32,33)34/h1-4,7-8,10,13,23,37-42H,5-6,9,11-12H2
• InChIKey: UTNDNNIKHHNNSU-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 146.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol?

The IUPAC name of 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol (CID 169122647) is 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol.

What is the SMILES notation for 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol?

The canonical SMILES for 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol is Oc1ccc2c(C(O)c3c(O)c(O)c(OCCN4CC(CF)C4)c(O)c3O)c(-c3ccc(C(F)(F)F)cc3F)cnc2c1.

What is the InChIKey of 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol?

The InChIKey is UTNDNNIKHHNNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O7/c30-9-13-11-36(12-13)5-6-43-28-26(41)24(39)22(25(40)27(28)42)23(38)21-17-4-2-15(37)8-20(17)35-10-18(21)16-3-1-14(7-19(16)31)29(32,33)34/h1-4,7-8,10,13,23,37-42H,5-6,9,11-12H2.

What are the key properties of 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol?

3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol has a molecular weight of 608.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-6-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]-7-hydroxyquinolin-4-yl]-hydroxymethyl]benzene-1,2,4,5-tetrol is sourced from PubChem (CID 169122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).