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

C18H24F3N3O5 — CID 166170649

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

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170649) has the molecular formula C18H24F3N3O5 and a molecular weight of 422.42 g/mol. Its IUPAC name is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-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-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170649
• Molecular Formula: C18H24F3N3O5
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.19
• IUPAC Name: (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: [2H]C([2H])([2H])C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O5/c1-10(25)24-9-17(3-4-17)7-13(24)16(28)23-12(6-11-2-5-22-15(11)27)14(26)8-29-18(19,20)21/h11-13H,2-9H2,1H3,(H,22,27)(H,23,28)/t11-,12-,13-/m0/s1/i1D3
• InChIKey: WPTMCRMLIQJSPU-MRSMXFRESA-N
• XLogP: 0.50
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	0.50
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-(2,2,2-trideuterioacetyl)-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-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170649) is (6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-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-(2,2,2-trideuterioacetyl)-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-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide is [2H]C([2H])([2H])C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.

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

The InChIKey is WPTMCRMLIQJSPU-MRSMXFRESA-N. The full InChI is InChI=1S/C18H24F3N3O5/c1-10(25)24-9-17(3-4-17)7-13(24)16(28)23-12(6-11-2-5-22-15(11)27)14(26)8-29-18(19,20)21/h11-13H,2-9H2,1H3,(H,22,27)(H,23,28)/t11-,12-,13-/m0/s1/i1D3.

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

(6S)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 0.50, 8 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-(2,2,2-trideuterioacetyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166170649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).