(3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one

C29H46ClFN2O3 — CID 58246865

About (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one

(3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (PubChem CID 58246865) has the molecular formula C29H46ClFN2O3 and a molecular weight of 525.15 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
• PubChem CID: 58246865
• Molecular Formula: C29H46ClFN2O3
• Molecular Weight: 525.15 g/mol
• Exact Mass: 524.32
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1)CC1CCCCC1
• InChI: InChI=1S/C29H46ClFN2O3/c1-32-20-23(18-22-10-4-3-5-11-22)19-27(34)33-16-9-12-24(21-33)29(35,15-6-7-17-36-2)25-13-8-14-26(31)28(25)30/h8,13-14,22-24,32,35H,3-7,9-12,15-21H2,1-2H3/t23-,24-,29+/m1/s1
• InChIKey: XJVSXQNLEYFSHT-CWHUZLPRSA-N
• XLogP: 5.92
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (CID 58246865) is (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1)CC1CCCCC1.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

The InChIKey is XJVSXQNLEYFSHT-CWHUZLPRSA-N. The full InChI is InChI=1S/C29H46ClFN2O3/c1-32-20-23(18-22-10-4-3-5-11-22)19-27(34)33-16-9-12-24(21-33)29(35,15-6-7-17-36-2)25-13-8-14-26(31)28(25)30/h8,13-14,22-24,32,35H,3-7,9-12,15-21H2,1-2H3/t23-,24-,29+/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one has a molecular weight of 525.15 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).