1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone

C24H22F3N3O4 — CID 178007721

About 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone

1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone (PubChem CID 178007721) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone
• PubChem CID: 178007721
• Molecular Formula: C24H22F3N3O4
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.16
• IUPAC Name: 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1
• InChI: InChI=1S/C24H22F3N3O4/c1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-21(22(33)18(32)12-34-23)30-20-11-28-10-19(29-20)24(25,26)27/h2-11,18,21-23,32-33H,12H2,1H3,(H,29,30)/t18-,21+,22-,23+/m0/s1
• InChIKey: NIDPVPUTCLKRHL-OUFMZXHOSA-N
• XLogP: 3.64
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone (CID 178007721) is 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone?

The InChIKey is NIDPVPUTCLKRHL-OUFMZXHOSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-21(22(33)18(32)12-34-23)30-20-11-28-10-19(29-20)24(25,26)27/h2-11,18,21-23,32-33H,12H2,1H3,(H,29,30)/t18-,21+,22-,23+/m0/s1.

What are the key properties of 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone?

1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone has a molecular weight of 473.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 178007721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).