2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid

C26H29F5N4O4 — CID 118109756

About 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118109756) has the molecular formula C26H29F5N4O4 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118109756
• Molecular Formula: C26H29F5N4O4
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1(C(=O)O)CCCN1C(=O)c1ccc(-c2cnc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1
• InChI: InChI=1S/C26H29F5N4O4/c1-24(23(37)38)9-2-10-35(24)22(36)19-5-3-18(4-6-19)20-13-33-21(14-32-20)39-15-17-7-11-34(12-8-17)16-25(27,28)26(29,30)31/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H,37,38)
• InChIKey: IIOZWRSIXDMFPW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
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 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 118109756) is 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1ccc(-c2cnc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1.

What is the InChIKey of 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IIOZWRSIXDMFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O4/c1-24(23(37)38)9-2-10-35(24)22(36)19-5-3-18(4-6-19)20-13-33-21(14-32-20)39-15-17-7-11-34(12-8-17)16-25(27,28)26(29,30)31/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H,37,38).

What are the key properties of 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid?

2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 556.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).