6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C32H32ClN5O2 — CID 75238490

About 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 75238490) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 75238490
• Molecular Formula: C32H32ClN5O2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.22
• IUPAC Name: 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: CC(Oc1ccc(C#N)cc1)C1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClN5O2/c1-22(40-28-9-2-23(18-34)3-10-28)29-14-17-38(21-30(29)25-5-7-27(33)8-6-25)32(39)26-12-15-37(16-13-26)31-11-4-24(19-35)20-36-31/h2-11,20,22,26,29-30H,12-17,21H2,1H3
• InChIKey: MCGAKHCNOHSFAP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 93.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 75238490) is 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is CC(Oc1ccc(C#N)cc1)C1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC1c1ccc(Cl)cc1.

What is the InChIKey of 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is MCGAKHCNOHSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-22(40-28-9-2-23(18-34)3-10-28)29-14-17-38(21-30(29)25-5-7-27(33)8-6-25)32(39)26-12-15-37(16-13-26)31-11-4-24(19-35)20-36-31/h2-11,20,22,26,29-30H,12-17,21H2,1H3.

What are the key properties of 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 554.09 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 75238490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).