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

C23H24F5N3O5 — CID 166170140

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

(6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 166170140) has the molecular formula C23H24F5N3O5 and a molecular weight of 517.45 g/mol. Its IUPAC name is (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 166170140
• Molecular Formula: C23H24F5N3O5
• Molecular Weight: 517.45 g/mol
• Exact Mass: 517.16
• IUPAC Name: (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(F)cc(F)c1)C(=O)COC(F)(F)F
• InChI: InChI=1S/C23H24F5N3O5/c24-14-5-13(6-15(25)8-14)21(35)31-11-22(2-3-22)9-17(31)20(34)30-16(7-12-1-4-29-19(12)33)18(32)10-36-23(26,27)28/h5-6,8,12,16-17H,1-4,7,9-11H2,(H,29,33)(H,30,34)/t12-,16-,17-/m0/s1
• InChIKey: HJNMVNYNUAXIGN-ZLIFDBKOSA-N
• XLogP: 2.08
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 166170140) is (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

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

The canonical SMILES for (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(F)cc(F)c1)C(=O)COC(F)(F)F.

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

The InChIKey is HJNMVNYNUAXIGN-ZLIFDBKOSA-N. The full InChI is InChI=1S/C23H24F5N3O5/c24-14-5-13(6-15(25)8-14)21(35)31-11-22(2-3-22)9-17(31)20(34)30-16(7-12-1-4-29-19(12)33)18(32)10-36-23(26,27)28/h5-6,8,12,16-17H,1-4,7,9-11H2,(H,29,33)(H,30,34)/t12-,16-,17-/m0/s1.

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

(6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 517.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-(3,5-difluorobenzoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 166170140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).