2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone

C27H32Cl2N2O4 — CID 125010185

About 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125010185) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• PubChem CID: 125010185
• Molecular Formula: C27H32Cl2N2O4
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCCCC1
• InChI: InChI=1S/C27H32Cl2N2O4/c28-21-5-9-23(10-6-21)34-18-26(33)31-16-4-13-27(19-31,17-25(32)30-14-2-1-3-15-30)20-35-24-11-7-22(29)8-12-24/h5-12H,1-4,13-20H2/t27-/m0/s1
• InChIKey: VHOYGTBZTKFJEC-MHZLTWQESA-N
• XLogP: 5.46
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125010185) is 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)COc2ccc(Cl)cc2)C1)N1CCCCC1.

What is the InChIKey of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

The InChIKey is VHOYGTBZTKFJEC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c28-21-5-9-23(10-6-21)34-18-26(33)31-16-4-13-27(19-31,17-25(32)30-14-2-1-3-15-30)20-35-24-11-7-22(29)8-12-24/h5-12H,1-4,13-20H2/t27-/m0/s1.

What are the key properties of 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone?

2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 519.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125010185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).