(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

C20H28F3N3O5 — CID 166169858

About (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166169858) has the molecular formula C20H28F3N3O5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166169858
• Molecular Formula: C20H28F3N3O5
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.24
• IUPAC Name: (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: [2H]C([2H])([2H])C(C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C([2H])([2H])[2H]
• InChI: InChI=1S/C20H28F3N3O5/c1-11(2)18(30)26-10-19(4-5-19)8-14(26)17(29)25-13(7-12-3-6-24-16(12)28)15(27)9-31-20(21,22)23/h11-14H,3-10H2,1-2H3,(H,24,28)(H,25,29)/t12-,13-,14-/m0/s1/i1D3,2D3
• InChIKey: AHMCTMVMNXBPAE-OQCTUJLESA-N
• XLogP: 1.14
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166169858) is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is [2H]C([2H])([2H])C(C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C([2H])([2H])[2H].

What is the InChIKey of (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is AHMCTMVMNXBPAE-OQCTUJLESA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-11(2)18(30)26-10-19(4-5-19)8-14(26)17(29)25-13(7-12-3-6-24-16(12)28)15(27)9-31-20(21,22)23/h11-14H,3-10H2,1-2H3,(H,24,28)(H,25,29)/t12-,13-,14-/m0/s1/i1D3,2D3.

What are the key properties of (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-[3,3,3-trideuterio-2-(trideuteriomethyl)propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166169858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).