3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol

C29H25F5N2O3 — CID 169013073

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol

3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol (PubChem CID 169013073) has the molecular formula C29H25F5N2O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol
• PubChem CID: 169013073
• Molecular Formula: C29H25F5N2O3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.20
• IUPAC Name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol
• SMILES: [2H]c1c([2H])c(C(O)c2c(-c3ccc(C(F)(F)F)cc3F)cnc3cc(O)ccc23)c([2H])c([2H])c1OCCN1CC(CF)C1
• InChI: InChI=1S/C29H25F5N2O3/c30-13-17-15-36(16-17)9-10-39-21-5-1-18(2-6-21)28(38)27-23-8-4-20(37)12-26(23)35-14-24(27)22-7-3-19(11-25(22)31)29(32,33)34/h1-8,11-12,14,17,28,37-38H,9-10,13,15-16H2/i1D,2D,5D,6D
• InChIKey: ANXFRKIYYHQPKM-NMRLXUNGSA-N
• XLogP: 6.13
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol?

The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol (CID 169013073) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol.

What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol?

The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol is [2H]c1c([2H])c(C(O)c2c(-c3ccc(C(F)(F)F)cc3F)cnc3cc(O)ccc23)c([2H])c([2H])c1OCCN1CC(CF)C1.

What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol?

The InChIKey is ANXFRKIYYHQPKM-NMRLXUNGSA-N. The full InChI is InChI=1S/C29H25F5N2O3/c30-13-17-15-36(16-17)9-10-39-21-5-1-18(2-6-21)28(38)27-23-8-4-20(37)12-26(23)35-14-24(27)22-7-3-19(11-25(22)31)29(32,33)34/h1-8,11-12,14,17,28,37-38H,9-10,13,15-16H2/i1D,2D,5D,6D.

What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol?

3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol has a molecular weight of 548.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[hydroxy-[2,3,5,6-tetradeuterio-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]quinolin-7-ol is sourced from PubChem (CID 169013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).