[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C32H39FN2O5 — CID 25095044

About [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 25095044) has the molecular formula C32H39FN2O5 and a molecular weight of 550.67 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• PubChem CID: 25095044
• Molecular Formula: C32H39FN2O5
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@H]1CN(C(=O)c2ccc(CN)cc2)CCO1
• InChI: InChI=1S/C32H39FN2O5/c1-22-17-25(19-26(18-22)39-3)30-27(7-6-8-28(30)33)32(37,13-4-5-15-38-2)29-21-35(14-16-40-29)31(36)24-11-9-23(20-34)10-12-24/h6-12,17-19,29,37H,4-5,13-16,20-21,34H2,1-3H3/t29-,32-/m1/s1
• InChIKey: VHNDHDMZDJKBJB-QLWXXVCSSA-N
• XLogP: 4.81
• TPSA: 94.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The IUPAC name of [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 25095044) is [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

What is the SMILES notation for [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The canonical SMILES for [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@H]1CN(C(=O)c2ccc(CN)cc2)CCO1.

What is the InChIKey of [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The InChIKey is VHNDHDMZDJKBJB-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H39FN2O5/c1-22-17-25(19-26(18-22)39-3)30-27(7-6-8-28(30)33)32(37,13-4-5-15-38-2)29-21-35(14-16-40-29)31(36)24-11-9-23(20-34)10-12-24/h6-12,17-19,29,37H,4-5,13-16,20-21,34H2,1-3H3/t29-,32-/m1/s1.

What are the key properties of [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 550.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 25095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).