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

C20H29F3N6O6 — CID 171400163

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

3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 171400163) has the molecular formula C20H29F3N6O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
• PubChem CID: 171400163
• Molecular Formula: C20H29F3N6O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.21
• IUPAC Name: 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCN(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
• InChI: InChI=1S/C20H29F3N6O6/c21-20(22,23)14-8-24-9-15(27-14)26-12-11-35-13(19(34)18(12)33)7-25-16(30)10-29-5-3-28(4-6-29)2-1-17(31)32/h8-9,12-13,18-19,33-34H,1-7,10-11H2,(H,25,30)(H,26,27)(H,31,32)/t12-,13+,18+,19-/m0/s1
• InChIKey: HLUFKVDZVUSXLA-PRSFTHDCSA-N
• XLogP: -1.39
• TPSA: 160.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 171400163) is 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.

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

The InChIKey is HLUFKVDZVUSXLA-PRSFTHDCSA-N. The full InChI is InChI=1S/C20H29F3N6O6/c21-20(22,23)14-8-24-9-15(27-14)26-12-11-35-13(19(34)18(12)33)7-25-16(30)10-29-5-3-28(4-6-29)2-1-17(31)32/h8-9,12-13,18-19,33-34H,1-7,10-11H2,(H,25,30)(H,26,27)(H,31,32)/t12-,13+,18+,19-/m0/s1.

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

3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 506.48 g/mol, XLogP of -1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 171400163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).