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

C31H32Cl2N4O2 — CID 46870980

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

6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 46870980) has the molecular formula C31H32Cl2N4O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 46870980
• Molecular Formula: C31H32Cl2N4O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.19
• IUPAC Name: 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@H](Oc1ccc(Cl)cc1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2N4O2/c1-21(39-27-9-7-26(33)8-10-27)28-14-17-37(20-29(28)23-3-5-25(32)6-4-23)31(38)24-12-15-36(16-13-24)30-11-2-22(18-34)19-35-30/h2-11,19,21,24,28-29H,12-17,20H2,1H3/t21-,28+,29+/m0/s1
• InChIKey: NAOMSJZTGQEDHJ-HUXLMHJOSA-N
• XLogP: 6.58
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 46870980) is 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is C[C@H](Oc1ccc(Cl)cc1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is NAOMSJZTGQEDHJ-HUXLMHJOSA-N. The full InChI is InChI=1S/C31H32Cl2N4O2/c1-21(39-27-9-7-26(33)8-10-27)28-14-17-37(20-29(28)23-3-5-25(32)6-4-23)31(38)24-12-15-36(16-13-24)30-11-2-22(18-34)19-35-30/h2-11,19,21,24,28-29H,12-17,20H2,1H3/t21-,28+,29+/m0/s1.

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

6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 563.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46870980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).