2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone

C27H32ClFN2O4 — CID 124990759

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124990759) has the molecular formula C27H32ClFN2O4 and a molecular weight of 503.01 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• PubChem CID: 124990759
• Molecular Formula: C27H32ClFN2O4
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)COc2ccccc2F)C1)N1CCCCC1
• InChI: InChI=1S/C27H32ClFN2O4/c28-21-8-6-9-22(16-21)35-20-27(17-25(32)30-13-4-1-5-14-30)12-7-15-31(19-27)26(33)18-34-24-11-3-2-10-23(24)29/h2-3,6,8-11,16H,1,4-5,7,12-15,17-20H2/t27-/m0/s1
• InChIKey: PEDCEKKKGBAYDW-MHZLTWQESA-N
• XLogP: 4.95
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 124990759) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)COc2ccccc2F)C1)N1CCCCC1.

What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The InChIKey is PEDCEKKKGBAYDW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32ClFN2O4/c28-21-8-6-9-22(16-21)35-20-27(17-25(32)30-13-4-1-5-14-30)12-7-15-31(19-27)26(33)18-34-24-11-3-2-10-23(24)29/h2-3,6,8-11,16H,1,4-5,7,12-15,17-20H2/t27-/m0/s1.

What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 503.01 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).