6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

C25H20ClF3N2O6 — CID 59507316

About 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid

6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 59507316) has the molecular formula C25H20ClF3N2O6 and a molecular weight of 536.89 g/mol. Its IUPAC name is 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 59507316
• Molecular Formula: C25H20ClF3N2O6
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.10
• IUPAC Name: 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F
• InChI: InChI=1S/C25H20ClF3N2O6/c1-13(17-6-5-16(10-18(17)26)37-21-8-3-14(11-30-21)23(33)34)24(35,25(27,28)29)15-4-7-19-20(9-15)36-12-22(32)31(19)2/h3-11,13,35H,12H2,1-2H3,(H,33,34)/t13-,24-/m1/s1
• InChIKey: CDTJFEAYGMKROY-YEBMWUKDSA-N
• XLogP: 5.13
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 59507316) is 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ccc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)OCC(=O)N2C)C(F)(F)F.

What is the InChIKey of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

The InChIKey is CDTJFEAYGMKROY-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H20ClF3N2O6/c1-13(17-6-5-16(10-18(17)26)37-21-8-3-14(11-30-21)23(33)34)24(35,25(27,28)29)15-4-7-19-20(9-15)36-12-22(32)31(19)2/h3-11,13,35H,12H2,1-2H3,(H,33,34)/t13-,24-/m1/s1.

What are the key properties of 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid?

6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 536.89 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)butan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 59507316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).