methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate

C31H37F2N3O4 — CID 118109699

About methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate

methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 118109699) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 118109699
• Molecular Formula: C31H37F2N3O4
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.28
• IUPAC Name: methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
• SMILES: COC(=O)C1(C)CCCN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)c(C#N)c1
• InChI: InChI=1S/C31H37F2N3O4/c1-30(2,33)20-35-15-11-21(12-16-35)19-40-26-10-9-22(17-23(26)18-34)24-7-5-8-25(32)27(24)28(37)36-14-6-13-31(36,3)29(38)39-4/h5,7-10,17,21H,6,11-16,19-20H2,1-4H3
• InChIKey: JOTCUKNVJXRSTH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 82.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate (CID 118109699) is methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)C1(C)CCCN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)c(C#N)c1.

What is the InChIKey of methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?

The InChIKey is JOTCUKNVJXRSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-30(2,33)20-35-15-11-21(12-16-35)19-40-26-10-9-22(17-23(26)18-34)24-7-5-8-25(32)27(24)28(37)36-14-6-13-31(36,3)29(38)39-4/h5,7-10,17,21H,6,11-16,19-20H2,1-4H3.

What are the key properties of methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?

methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118109699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).