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

C23H28F3N5O5 — CID 171556698

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]benzoic 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]benzoic acid (PubChem CID 171556698) has the molecular formula C23H28F3N5O5 and a molecular weight of 511.50 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]benzoic 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]benzoic acid
• PubChem CID: 171556698
• Molecular Formula: C23H28F3N5O5
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.20
• 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]benzoic 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)cc1
• InChI: InChI=1S/C23H28F3N5O5/c24-23(25,26)18-9-27-10-19(29-18)28-16-13-36-17(21(33)20(16)32)12-31-7-5-30(6-8-31)11-14-1-3-15(4-2-14)22(34)35/h1-4,9-10,16-17,20-21,32-33H,5-8,11-13H2,(H,28,29)(H,34,35)/t16-,17+,20+,21-/m0/s1
• InChIKey: ZJJBVESSBKYBAQ-NLEAXPPASA-N
• XLogP: 0.91
• TPSA: 131.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	0.91
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]benzoic 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]benzoic acid (CID 171556698) 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]benzoic 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]benzoic 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]benzoic 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)cc1.

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]benzoic acid?

The InChIKey is ZJJBVESSBKYBAQ-NLEAXPPASA-N. The full InChI is InChI=1S/C23H28F3N5O5/c24-23(25,26)18-9-27-10-19(29-18)28-16-13-36-17(21(33)20(16)32)12-31-7-5-30(6-8-31)11-14-1-3-15(4-2-14)22(34)35/h1-4,9-10,16-17,20-21,32-33H,5-8,11-13H2,(H,28,29)(H,34,35)/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]benzoic 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]benzoic acid has a molecular weight of 511.50 g/mol, XLogP of 0.91, 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]benzoic acid is sourced from PubChem (CID 171556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).