methyl 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]acetate

C25H37F3N6O6 — CID 171556814

About methyl 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]acetate

methyl 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]acetate (PubChem CID 171556814) has the molecular formula C25H37F3N6O6 and a molecular weight of 574.60 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

• Compound Name: methyl 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]acetate
• PubChem CID: 171556814
• Molecular Formula: C25H37F3N6O6
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.27
• IUPAC Name: methyl 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]acetate
• SMILES: COC(=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/C25H37F3N6O6/c1-39-21(35)13-33-6-4-16(5-7-33)34-8-2-15(3-9-34)24(38)30-10-18-23(37)22(36)17(14-40-18)31-20-12-29-11-19(32-20)25(26,27)28/h11-12,15-18,22-23,36-37H,2-10,13-14H2,1H3,(H,30,38)(H,31,32)/t17-,18+,22+,23-/m0/s1
• InChIKey: JLUKSRZOAXDQSA-RBHHUKDOSA-N
• XLogP: -0.14
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?

The IUPAC name of methyl 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]acetate (CID 171556814) is methyl 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]acetate.

What is the SMILES notation for methyl 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]acetate?

The canonical SMILES for methyl 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]acetate is COC(=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 methyl 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]acetate?

The InChIKey is JLUKSRZOAXDQSA-RBHHUKDOSA-N. The full InChI is InChI=1S/C25H37F3N6O6/c1-39-21(35)13-33-6-4-16(5-7-33)34-8-2-15(3-9-34)24(38)30-10-18-23(37)22(36)17(14-40-18)31-20-12-29-11-19(32-20)25(26,27)28/h11-12,15-18,22-23,36-37H,2-10,13-14H2,1H3,(H,30,38)(H,31,32)/t17-,18+,22+,23-/m0/s1.

What are the key properties of methyl 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]acetate?

methyl 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]acetate has a molecular weight of 574.60 g/mol, XLogP of -0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetate is sourced from PubChem (CID 171556814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).