4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

C23H27F4N5O5 — CID 171558203

About 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid

4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 171558203) has the molecular formula C23H27F4N5O5 and a molecular weight of 529.49 g/mol. Its IUPAC name is 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
• PubChem CID: 171558203
• Molecular Formula: C23H27F4N5O5
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1F
• InChI: InChI=1S/C23H27F4N5O5/c24-15-7-13(1-2-14(15)22(35)36)10-31-3-5-32(6-4-31)11-17-21(34)20(33)16(12-37-17)29-19-9-28-8-18(30-19)23(25,26)27/h1-2,7-9,16-17,20-21,33-34H,3-6,10-12H2,(H,29,30)(H,35,36)/t16-,17+,20+,21-/m0/s1
• InChIKey: YDOQZKPDQYAMEB-NLEAXPPASA-N
• XLogP: 1.05
• TPSA: 131.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 171558203) is 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)cc1F.

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

The InChIKey is YDOQZKPDQYAMEB-NLEAXPPASA-N. The full InChI is InChI=1S/C23H27F4N5O5/c24-15-7-13(1-2-14(15)22(35)36)10-31-3-5-32(6-4-31)11-17-21(34)20(33)16(12-37-17)29-19-9-28-8-18(30-19)23(25,26)27/h1-2,7-9,16-17,20-21,33-34H,3-6,10-12H2,(H,29,30)(H,35,36)/t16-,17+,20+,21-/m0/s1.

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

4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 529.49 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171558203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).