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

C24H18ClF3N2O6 — CID 90004733

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

[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate (PubChem CID 90004733) has the molecular formula C24H18ClF3N2O6 and a molecular weight of 522.86 g/mol. Its IUPAC name is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 90004733
• Molecular Formula: C24H18ClF3N2O6
• Molecular Weight: 522.86 g/mol
• Exact Mass: 522.08
• IUPAC Name: [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
• SMILES: CC(c1ccc(-c2ccc(OC(=O)O)nc2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F
• InChI: InChI=1S/C24H18ClF3N2O6/c1-12(16-6-3-13(9-17(16)25)14-4-8-20(29-11-14)36-22(32)33)23(34,24(26,27)28)15-5-7-19-18(10-15)30(2)21(31)35-19/h3-12,34H,1-2H3,(H,32,33)
• InChIKey: AIKXRKLFEAQNIQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.86
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate (CID 90004733) is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate.

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

The canonical SMILES for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate is CC(c1ccc(-c2ccc(OC(=O)O)nc2)cc1Cl)C(O)(c1ccc2oc(=O)n(C)c2c1)C(F)(F)F.

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

The InChIKey is AIKXRKLFEAQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O6/c1-12(16-6-3-13(9-17(16)25)14-4-8-20(29-11-14)36-22(32)33)23(34,24(26,27)28)15-5-7-19-18(10-15)30(2)21(31)35-19/h3-12,34H,1-2H3,(H,32,33).

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

[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 522.86 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 90004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).