2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol

C29H27F5N2O3 — CID 146559749

About 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol (PubChem CID 146559749) has the molecular formula C29H27F5N2O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol
• PubChem CID: 146559749
• Molecular Formula: C29H27F5N2O3
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol
• SMILES: OCC1(c2ccc(C(F)(F)F)cc2F)C=c2ccc(O)cc2=NC1c1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C29H27F5N2O3/c30-14-18-15-36(16-18)9-10-39-23-6-2-19(3-7-23)27-28(17-37,13-20-1-5-22(38)12-26(20)35-27)24-8-4-21(11-25(24)31)29(32,33)34/h1-8,11-13,18,27,37-38H,9-10,14-17H2
• InChIKey: NGZAVQSBDBQIBA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 65.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol?

The IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol (CID 146559749) is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol.

What is the SMILES notation for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol?

The canonical SMILES for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol is OCC1(c2ccc(C(F)(F)F)cc2F)C=c2ccc(O)cc2=NC1c1ccc(OCCN2CC(CF)C2)cc1.

What is the InChIKey of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol?

The InChIKey is NGZAVQSBDBQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O3/c30-14-18-15-36(16-18)9-10-39-23-6-2-19(3-7-23)27-28(17-37,13-20-1-5-22(38)12-26(20)35-27)24-8-4-21(11-25(24)31)29(32,33)34/h1-8,11-13,18,27,37-38H,9-10,14-17H2.

What are the key properties of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol?

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol has a molecular weight of 546.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2H-quinolin-7-ol is sourced from PubChem (CID 146559749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).