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

C27H28F3N3O4 — CID 171557581

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

1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one (PubChem CID 171557581) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one
• PubChem CID: 171557581
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)c1ccc(Cc2cccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)c2)cc1
• InChI: InChI=1S/C27H28F3N3O4/c1-15(2)24(35)18-8-6-16(7-9-18)10-17-4-3-5-19(11-17)26-23(25(36)20(34)14-37-26)33-22-13-31-12-21(32-22)27(28,29)30/h3-9,11-13,15,20,23,25-26,34,36H,10,14H2,1-2H3,(H,32,33)/t20-,23+,25-,26+/m0/s1
• InChIKey: WXHGYALAFIVTPP-KRWYSWARSA-N
• XLogP: 4.20
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one (CID 171557581) is 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one.

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

The canonical SMILES for 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(Cc2cccc([C@H]3OC[C@H](O)[C@H](O)[C@H]3Nc3cncc(C(F)(F)F)n3)c2)cc1.

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

The InChIKey is WXHGYALAFIVTPP-KRWYSWARSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-15(2)24(35)18-8-6-16(7-9-18)10-17-4-3-5-19(11-17)26-23(25(36)20(34)14-37-26)33-22-13-31-12-21(32-22)27(28,29)30/h3-9,11-13,15,20,23,25-26,34,36H,10,14H2,1-2H3,(H,32,33)/t20-,23+,25-,26+/m0/s1.

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

1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one has a molecular weight of 515.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 171557581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).