1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C25H30ClN3O2 — CID 95810381

About 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 95810381) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 95810381
• Molecular Formula: C25H30ClN3O2
• Molecular Weight: 439.99 g/mol
• Exact Mass: 439.20
• IUPAC Name: 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)CC1
• InChI: InChI=1S/C25H30ClN3O2/c1-18(30)28-14-11-20(12-15-28)25(31)29-13-3-4-21(17-29)24-6-2-5-23(27-24)16-19-7-9-22(26)10-8-19/h2,5-10,20-21H,3-4,11-17H2,1H3/t21-/m0/s1
• InChIKey: RDYPSXZKERJMBK-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.99
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 95810381) is 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC[C@H](c3cccc(Cc4ccc(Cl)cc4)n3)C2)CC1.

What is the InChIKey of 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

The InChIKey is RDYPSXZKERJMBK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-18(30)28-14-11-20(12-15-28)25(31)29-13-3-4-21(17-29)24-6-2-5-23(27-24)16-19-7-9-22(26)10-8-19/h2,5-10,20-21H,3-4,11-17H2,1H3/t21-/m0/s1.

What are the key properties of 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?

1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 439.99 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95810381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).