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

C30H49FN2O3 — CID 58247109

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

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58247109) has the molecular formula C30H49FN2O3 and a molecular weight of 504.73 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• PubChem CID: 58247109
• Molecular Formula: C30H49FN2O3
• Molecular Weight: 504.73 g/mol
• Exact Mass: 504.37
• IUPAC Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2F)C1)CC1CCCCC1
• InChI: InChI=1S/C30H49FN2O3/c1-23-11-9-15-27(29(23)31)30(35,16-7-8-18-36-3)26-14-10-17-33(22-26)28(34)20-25(21-32-2)19-24-12-5-4-6-13-24/h9,11,15,24-26,32,35H,4-8,10,12-14,16-22H2,1-3H3/t25-,26-,30+/m1/s1
• InChIKey: UZHRNQDHJUADQR-MQNCWCGJSA-N
• XLogP: 5.57
• 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	504.73
LogP ≤ 5	5.57
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)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58247109) is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

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

The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2F)C1)CC1CCCCC1.

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

The InChIKey is UZHRNQDHJUADQR-MQNCWCGJSA-N. The full InChI is InChI=1S/C30H49FN2O3/c1-23-11-9-15-27(29(23)31)30(35,16-7-8-18-36-3)26-14-10-17-33(22-26)28(34)20-25(21-32-2)19-24-12-5-4-6-13-24/h9,11,15,24-26,32,35H,4-8,10,12-14,16-22H2,1-3H3/t25-,26-,30+/m1/s1.

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

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 504.73 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58247109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).