1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one

C29H47FN2O4 — CID 58246724

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

1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one (PubChem CID 58246724) has the molecular formula C29H47FN2O4 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one
• PubChem CID: 58246724
• Molecular Formula: C29H47FN2O4
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.35
• IUPAC Name: 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one
• SMILES: CNCC(CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1)CC1(O)CCCCC1
• InChI: InChI=1S/C29H47FN2O4/c1-31-21-23(20-28(34)13-4-3-5-14-28)18-27(33)32-16-9-11-25(22-32)29(35,15-6-7-17-36-2)24-10-8-12-26(30)19-24/h8,10,12,19,23,25,31,34-35H,3-7,9,11,13-18,20-22H2,1-2H3/t23?,25-,29-/m1/s1
• InChIKey: KNQBNGPVMPOZSB-NXRLCEILSA-N
• XLogP: 4.38
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one (CID 58246724) is 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one.

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

The canonical SMILES for 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one is CNCC(CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1)CC1(O)CCCCC1.

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

The InChIKey is KNQBNGPVMPOZSB-NXRLCEILSA-N. The full InChI is InChI=1S/C29H47FN2O4/c1-31-21-23(20-28(34)13-4-3-5-14-28)18-27(33)32-16-9-11-25(22-32)29(35,15-6-7-17-36-2)24-10-8-12-26(30)19-24/h8,10,12,19,23,25,31,34-35H,3-7,9,11,13-18,20-22H2,1-2H3/t23?,25-,29-/m1/s1.

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

1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one has a molecular weight of 506.70 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-[(1-hydroxycyclohexyl)methyl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).