2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone

C30H40FN3O3 — CID 123235337

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

2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone (PubChem CID 123235337) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone
• PubChem CID: 123235337
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCCC4C(=O)CN)cc3)cc2)CC1
• InChI: InChI=1S/C30H40FN3O3/c1-30(2,31)21-33-17-14-22(15-18-33)20-37-26-12-10-24(11-13-26)23-6-8-25(9-7-23)29(36)34-16-4-3-5-27(34)28(35)19-32/h6-13,22,27H,3-5,14-21,32H2,1-2H3
• InChIKey: RCVWRYLYYQHGOT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone (CID 123235337) is 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone.

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

The canonical SMILES for 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCCC4C(=O)CN)cc3)cc2)CC1.

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

The InChIKey is RCVWRYLYYQHGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-30(2,31)21-33-17-14-22(15-18-33)20-37-26-12-10-24(11-13-26)23-6-8-25(9-7-23)29(36)34-16-4-3-5-27(34)28(35)19-32/h6-13,22,27H,3-5,14-21,32H2,1-2H3.

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

2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone has a molecular weight of 509.67 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone is sourced from PubChem (CID 123235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).