2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid

C24H22ClF3N2O4 — CID 46940727

About 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid

2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 46940727) has the molecular formula C24H22ClF3N2O4 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
• PubChem CID: 46940727
• Molecular Formula: C24H22ClF3N2O4
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid
• SMILES: Cc1cnc(C(O)(C(C)c2ccc(OCc3ccc(CC(=O)O)cc3)cc2Cl)C(F)(F)F)cn1
• InChI: InChI=1S/C24H22ClF3N2O4/c1-14-11-30-21(12-29-14)23(33,24(26,27)28)15(2)19-8-7-18(10-20(19)25)34-13-17-5-3-16(4-6-17)9-22(31)32/h3-8,10-12,15,33H,9,13H2,1-2H3,(H,31,32)
• InChIKey: PFHACDJLABOVTH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 92.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid (CID 46940727) is 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid is Cc1cnc(C(O)(C(C)c2ccc(OCc3ccc(CC(=O)O)cc3)cc2Cl)C(F)(F)F)cn1.

What is the InChIKey of 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid?

The InChIKey is PFHACDJLABOVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4/c1-14-11-30-21(12-29-14)23(33,24(26,27)28)15(2)19-8-7-18(10-20(19)25)34-13-17-5-3-16(4-6-17)9-22(31)32/h3-8,10-12,15,33H,9,13H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid?

2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 494.90 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methylpyrazin-2-yl)butan-2-yl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 46940727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).