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

C28H34Cl2N2O4 — CID 125004167

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

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125004167) has the molecular formula C28H34Cl2N2O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• PubChem CID: 125004167
• Molecular Formula: C28H34Cl2N2O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)ccc1Cl
• InChI: InChI=1S/C28H34Cl2N2O4/c1-21-16-24(10-11-25(21)30)36-20-28(17-26(33)31-13-3-2-4-14-31)12-5-15-32(19-28)27(34)18-35-23-8-6-22(29)7-9-23/h6-11,16H,2-5,12-15,17-20H2,1H3/t28-/m0/s1
• InChIKey: SWTVGNAXYKTLCS-NDEPHWFRSA-N
• XLogP: 5.77
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125004167) is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

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

The canonical SMILES for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(C(=O)COc3ccc(Cl)cc3)C2)ccc1Cl.

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

The InChIKey is SWTVGNAXYKTLCS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34Cl2N2O4/c1-21-16-24(10-11-25(21)30)36-20-28(17-26(33)31-13-3-2-4-14-31)12-5-15-32(19-28)27(34)18-35-23-8-6-22(29)7-9-23/h6-11,16H,2-5,12-15,17-20H2,1H3/t28-/m0/s1.

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

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 533.50 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125004167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).