2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C28H42ClN3O3 — CID 125016775

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

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125016775) has the molecular formula C28H42ClN3O3 and a molecular weight of 504.12 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
• PubChem CID: 125016775
• Molecular Formula: C28H42ClN3O3
• Molecular Weight: 504.12 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
• SMILES: CC(C)N1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1
• InChI: InChI=1S/C28H42ClN3O3/c1-22(2)30-16-10-23(11-17-30)27(34)32-15-7-12-28(20-32,19-26(33)31-13-4-3-5-14-31)21-35-25-9-6-8-24(29)18-25/h6,8-9,18,22-23H,3-5,7,10-17,19-21H2,1-2H3/t28-/m0/s1
• InChIKey: XCOSKGOXJGCJCY-NDEPHWFRSA-N
• XLogP: 4.85
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.12
LogP ≤ 5	4.85
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-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125016775) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

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

The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is CC(C)N1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1.

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

The InChIKey is XCOSKGOXJGCJCY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H42ClN3O3/c1-22(2)30-16-10-23(11-17-30)27(34)32-15-7-12-28(20-32,19-26(33)31-13-4-3-5-14-31)21-35-25-9-6-8-24(29)18-25/h6,8-9,18,22-23H,3-5,7,10-17,19-21H2,1-2H3/t28-/m0/s1.

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

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 504.12 g/mol, XLogP of 4.85, 7 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-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125016775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).