(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide

C29H37F2N3O3 — CID 90018441

About (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide

(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide (PubChem CID 90018441) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide
• PubChem CID: 90018441
• Molecular Formula: C29H37F2N3O3
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.28
• IUPAC Name: (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCC[C@@H](C(N)=O)C3)c(F)c2)CC1
• InChI: InChI=1S/C29H37F2N3O3/c1-29(2,31)19-33-14-11-20(12-15-33)18-37-22-9-10-24(26(30)16-22)23-7-3-4-8-25(23)28(36)34-13-5-6-21(17-34)27(32)35/h3-4,7-10,16,20-21H,5-6,11-15,17-19H2,1-2H3,(H2,32,35)/t21-/m1/s1
• InChIKey: ZRCQJQYTPDDWTF-OAQYLSRUSA-N
• XLogP: 4.67
• 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	513.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide (CID 90018441) is (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccccc3C(=O)N3CCC[C@@H](C(N)=O)C3)c(F)c2)CC1.

What is the InChIKey of (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide?

The InChIKey is ZRCQJQYTPDDWTF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-29(2,31)19-33-14-11-20(12-15-33)18-37-22-9-10-24(26(30)16-22)23-7-3-4-8-25(23)28(36)34-13-5-6-21(17-34)27(32)35/h3-4,7-10,16,20-21H,5-6,11-15,17-19H2,1-2H3,(H2,32,35)/t21-/m1/s1.

What are the key properties of (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide?

(3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 90018441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).