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

C22H33F3N6O5 — CID 171556827

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

2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 171556827) has the molecular formula C22H33F3N6O5 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
• PubChem CID: 171556827
• Molecular Formula: C22H33F3N6O5
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(N2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)CC1
• InChI: InChI=1S/C22H33F3N6O5/c23-22(24,25)17-9-26-10-18(28-17)27-15-13-36-16(21(35)20(15)34)11-30-5-7-31(8-6-30)14-1-3-29(4-2-14)12-19(32)33/h9-10,14-16,20-21,34-35H,1-8,11-13H2,(H,27,28)(H,32,33)/t15-,16+,20+,21-/m0/s1
• InChIKey: SPYSVUKNOLNHFS-HDIOYNLWSA-N
• XLogP: -0.44
• TPSA: 134.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid (CID 171556827) is 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(N2CCN(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 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid?

The InChIKey is SPYSVUKNOLNHFS-HDIOYNLWSA-N. The full InChI is InChI=1S/C22H33F3N6O5/c23-22(24,25)17-9-26-10-18(28-17)27-15-13-36-16(21(35)20(15)34)11-30-5-7-31(8-6-30)14-1-3-29(4-2-14)12-19(32)33/h9-10,14-16,20-21,34-35H,1-8,11-13H2,(H,27,28)(H,32,33)/t15-,16+,20+,21-/m0/s1.

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

2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 518.54 g/mol, XLogP of -0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 171556827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).