1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

C28H34F3N3O3 — CID 134420774

About 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide

1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 134420774) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 134420774
• Molecular Formula: C28H34F3N3O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4C(N)=O)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C28H34F3N3O3/c1-28(2,31)17-33-12-9-18(10-13-33)16-37-20-6-8-21(24(30)15-20)19-5-7-22(23(29)14-19)27(36)34-11-3-4-25(34)26(32)35/h5-8,14-15,18,25H,3-4,9-13,16-17H2,1-2H3,(H2,32,35)
• InChIKey: ZBHWNINLHBWVQV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 134420774) is 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC4C(N)=O)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZBHWNINLHBWVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-28(2,31)17-33-12-9-18(10-13-33)16-37-20-6-8-21(24(30)15-20)19-5-7-22(23(29)14-19)27(36)34-11-3-4-25(34)26(32)35/h5-8,14-15,18,25H,3-4,9-13,16-17H2,1-2H3,(H2,32,35).

What are the key properties of 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134420774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).