(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C26H28F6N4O4 — CID 118109935

About (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118109935) has the molecular formula C26H28F6N4O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 118109935
• Molecular Formula: C26H28F6N4O4
• Molecular Weight: 574.52 g/mol
• Exact Mass: 574.20
• IUPAC Name: (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)c(F)c1
• InChI: InChI=1S/C26H28F6N4O4/c27-20-9-16(24(39)36-12-17(37)10-22(36)23(33)38)1-3-19(20)21-4-2-18(11-34-21)40-13-15-5-7-35(8-6-15)14-25(28,29)26(30,31)32/h1-4,9,11,15,17,22,37H,5-8,10,12-14H2,(H2,33,38)/t17-,22+/m1/s1
• InChIKey: OFRWTSDWAANLDL-VGSWGCGISA-N
• XLogP: 3.24
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118109935) is (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)c(F)c1.

What is the InChIKey of (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OFRWTSDWAANLDL-VGSWGCGISA-N. The full InChI is InChI=1S/C26H28F6N4O4/c27-20-9-16(24(39)36-12-17(37)10-22(36)23(33)38)1-3-19(20)21-4-2-18(11-34-21)40-13-15-5-7-35(8-6-15)14-25(28,29)26(30,31)32/h1-4,9,11,15,17,22,37H,5-8,10,12-14H2,(H2,33,38)/t17-,22+/m1/s1.

What are the key properties of (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 574.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).