methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine

C25H39F3N6O6 — CID 171556681

About methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine

methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556681) has the molecular formula C25H39F3N6O6 and a molecular weight of 576.62 g/mol. Its IUPAC name is methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 171556681
• Molecular Formula: C25H39F3N6O6
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.29
• IUPAC Name: methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine
• SMILES: COC(=O)CN1CCC(N2CCC(C(=O)NCC3OCCC(O)C3O)CC2)CC1.Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C20H35N3O6.C5H4F3N3/c1-28-18(25)13-22-7-4-15(5-8-22)23-9-2-14(3-10-23)20(27)21-12-17-19(26)16(24)6-11-29-17;6-5(7,8)3-1-10-2-4(9)11-3/h14-17,19,24,26H,2-13H2,1H3,(H,21,27);1-2H,(H2,9,11)
• InChIKey: WQGMRYQYQZTVRJ-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine (CID 171556681) is methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine is COC(=O)CN1CCC(N2CCC(C(=O)NCC3OCCC(O)C3O)CC2)CC1.Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is WQGMRYQYQZTVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6.C5H4F3N3/c1-28-18(25)13-22-7-4-15(5-8-22)23-9-2-14(3-10-23)20(27)21-12-17-19(26)16(24)6-11-29-17;6-5(7,8)3-1-10-2-4(9)11-3/h14-17,19,24,26H,2-13H2,1H3,(H,21,27);1-2H,(H2,9,11).

What are the key properties of methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine?

methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 576.62 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]piperidin-1-yl]piperidin-1-yl]acetate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).