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

C24H35F3N6O6 — CID 171558835

About 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 171558835) has the molecular formula C24H35F3N6O6 and a molecular weight of 560.57 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]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid
• PubChem CID: 171558835
• Molecular Formula: C24H35F3N6O6
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(N2CCC(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)CC2)CC1
• InChI: InChI=1S/C24H35F3N6O6/c25-24(26,27)18-10-28-11-19(31-18)30-16-13-39-17(22(37)21(16)36)9-29-23(38)14-1-7-33(8-2-14)15-3-5-32(6-4-15)12-20(34)35/h10-11,14-17,21-22,36-37H,1-9,12-13H2,(H,29,38)(H,30,31)(H,34,35)/t16-,17+,21+,22-/m0/s1
• InChIKey: YBXCAHLPDSHCCD-DVRVPYBTSA-N
• XLogP: -0.23
• TPSA: 160.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
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]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid (CID 171558835) is 2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(N2CCC(C(=O)NC[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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid?

The InChIKey is YBXCAHLPDSHCCD-DVRVPYBTSA-N. The full InChI is InChI=1S/C24H35F3N6O6/c25-24(26,27)18-10-28-11-19(31-18)30-16-13-39-17(22(37)21(16)36)9-29-23(38)14-1-7-33(8-2-14)15-3-5-32(6-4-15)12-20(34)35/h10-11,14-17,21-22,36-37H,1-9,12-13H2,(H,29,38)(H,30,31)(H,34,35)/t16-,17+,21+,22-/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]methylcarbamoyl]piperidin-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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 560.57 g/mol, XLogP of -0.23, 8 rotatable bonds, 5 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]methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 171558835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).