propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C26H33F4N3O8S — CID 66672691

About propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66672691) has the molecular formula C26H33F4N3O8S and a molecular weight of 623.62 g/mol. Its IUPAC name is propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 66672691
• Molecular Formula: C26H33F4N3O8S
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.19
• IUPAC Name: propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COCCNS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32FN3O6S.C2HF3O2/c1-17(2)34-24(29)28-11-8-18(9-12-28)16-33-19-4-7-23(26-15-19)21-6-5-20(14-22(21)25)35(30,31)27-10-13-32-3;3-2(4,5)1(6)7/h4-7,14-15,17-18,27H,8-13,16H2,1-3H3;(H,6,7)
• InChIKey: ZKAJQZFIBHQFAH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66672691) is propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is COCCNS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is ZKAJQZFIBHQFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O6S.C2HF3O2/c1-17(2)34-24(29)28-11-8-18(9-12-28)16-33-19-4-7-23(26-15-19)21-6-5-20(14-22(21)25)35(30,31)27-10-13-32-3;3-2(4,5)1(6)7/h4-7,14-15,17-18,27H,8-13,16H2,1-3H3;(H,6,7).

What are the key properties of propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 623.62 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[6-[2-fluoro-4-(2-methoxyethylsulfamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66672691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).