ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate

C31H41FN2O4 — CID 90017494

About ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate

ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate (PubChem CID 90017494) has the molecular formula C31H41FN2O4 and a molecular weight of 524.68 g/mol. Its IUPAC name is ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
• PubChem CID: 90017494
• Molecular Formula: C31H41FN2O4
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.31
• IUPAC Name: ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1
• InChI: InChI=1S/C31H41FN2O4/c1-4-37-30(36)28-11-7-8-18-34(28)29(35)27-10-6-5-9-26(27)24-12-14-25(15-13-24)38-21-23-16-19-33(20-17-23)22-31(2,3)32/h5-6,9-10,12-15,23,28H,4,7-8,11,16-22H2,1-3H3
• InChIKey: HWLNQHWJHUSOTF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate (CID 90017494) is ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1ccccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)cc1.

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

The InChIKey is HWLNQHWJHUSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O4/c1-4-37-30(36)28-11-7-8-18-34(28)29(35)27-10-6-5-9-26(27)24-12-14-25(15-13-24)38-21-23-16-19-33(20-17-23)22-31(2,3)32/h5-6,9-10,12-15,23,28H,4,7-8,11,16-22H2,1-3H3.

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

ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate has a molecular weight of 524.68 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 90017494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).