5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid

C24H19ClF3N3O6 — CID 59507401

About 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 59507401) has the molecular formula C24H19ClF3N3O6 and a molecular weight of 537.88 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid
• PubChem CID: 59507401
• Molecular Formula: C24H19ClF3N3O6
• Molecular Weight: 537.88 g/mol
• Exact Mass: 537.09
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid
• SMILES: C[C@H](c1ccc(Oc2cnc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
• InChI: InChI=1S/C24H19ClF3N3O6/c1-12(15-5-4-14(8-16(15)25)37-20-10-29-17(9-30-20)22(33)34)23(35,24(26,27)28)13-3-6-19-18(7-13)31(2)21(32)11-36-19/h3-10,12,35H,11H2,1-2H3,(H,33,34)/t12-,23-/m1/s1
• InChIKey: SMNOYYKPSNKYGT-SFDCACGMSA-N
• XLogP: 4.53
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.88
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid (CID 59507401) is 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid is C[C@H](c1ccc(Oc2cnc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F.

What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid?

The InChIKey is SMNOYYKPSNKYGT-SFDCACGMSA-N. The full InChI is InChI=1S/C24H19ClF3N3O6/c1-12(15-5-4-14(8-16(15)25)37-20-10-29-17(9-30-20)22(33)34)23(35,24(26,27)28)13-3-6-19-18(7-13)31(2)21(32)11-36-19/h3-10,12,35H,11H2,1-2H3,(H,33,34)/t12-,23-/m1/s1.

What are the key properties of 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid?

5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 537.88 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 59507401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).