[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate

C23H17ClF3N3O7 — CID 90004204

About [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate

[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 90004204) has the molecular formula C23H17ClF3N3O7 and a molecular weight of 539.85 g/mol. Its IUPAC name is [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 90004204
• Molecular Formula: C23H17ClF3N3O7
• Molecular Weight: 539.85 g/mol
• Exact Mass: 539.07
• IUPAC Name: [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate
• SMILES: CC(c1ccc(Oc2ncc(OC(=O)O)cn2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C23H17ClF3N3O7/c1-11(22(34,23(25,26)27)12-3-6-18-17(7-12)30(2)20(31)37-18)15-5-4-13(8-16(15)24)35-19-28-9-14(10-29-19)36-21(32)33/h3-11,34H,1-2H3,(H,32,33)
• InChIKey: GXXCVNKKXPCQKD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.85
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate?

The IUPAC name of [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate (CID 90004204) is [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate.

What is the SMILES notation for [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate?

The canonical SMILES for [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate is CC(c1ccc(Oc2ncc(OC(=O)O)cn2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

What is the InChIKey of [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate?

The InChIKey is GXXCVNKKXPCQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O7/c1-11(22(34,23(25,26)27)12-3-6-18-17(7-12)30(2)20(31)37-18)15-5-4-13(8-16(15)24)35-19-28-9-14(10-29-19)36-21(32)33/h3-11,34H,1-2H3,(H,32,33).

What are the key properties of [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate?

[2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 539.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 90004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).