[4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone

C34H42ClN3O2 — CID 45270136

About [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone

[4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone (PubChem CID 45270136) has the molecular formula C34H42ClN3O2 and a molecular weight of 560.18 g/mol. Its IUPAC name is [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone.

Molecular Properties

• Compound Name: [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone
• PubChem CID: 45270136
• Molecular Formula: C34H42ClN3O2
• Molecular Weight: 560.18 g/mol
• Exact Mass: 559.30
• IUPAC Name: [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone
• SMILES: COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(Cl)nc4)CC3)C(C)(C)C2)cc1
• InChI: InChI=1S/C34H42ClN3O2/c1-24(25-10-14-29(40-4)15-11-25)37-28-13-16-30(33(2,3)22-28)32(39)38-20-18-34(19-21-38,26-8-6-5-7-9-26)27-12-17-31(35)36-23-27/h5-12,14-15,17,23-24,28,30,37H,13,16,18-22H2,1-4H3/t24-,28-,30+/m1/s1
• InChIKey: PRWXESAUYURLIF-MLWJCNIFSA-N
• XLogP: 7.20
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.18
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone?

The IUPAC name of [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone (CID 45270136) is [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone.

What is the SMILES notation for [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone?

The canonical SMILES for [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone is COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(Cl)nc4)CC3)C(C)(C)C2)cc1.

What is the InChIKey of [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone?

The InChIKey is PRWXESAUYURLIF-MLWJCNIFSA-N. The full InChI is InChI=1S/C34H42ClN3O2/c1-24(25-10-14-29(40-4)15-11-25)37-28-13-16-30(33(2,3)22-28)32(39)38-20-18-34(19-21-38,26-8-6-5-7-9-26)27-12-17-31(35)36-23-27/h5-12,14-15,17,23-24,28,30,37H,13,16,18-22H2,1-4H3/t24-,28-,30+/m1/s1.

What are the key properties of [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone?

[4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone has a molecular weight of 560.18 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-chloro-3-pyridinyl)-4-phenylpiperidin-1-yl]-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]methanone is sourced from PubChem (CID 45270136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).