[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

C29H38F2N2O5 — CID 25057705

About [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone

[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (PubChem CID 25057705) has the molecular formula C29H38F2N2O5 and a molecular weight of 532.63 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• PubChem CID: 25057705
• Molecular Formula: C29H38F2N2O5
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.27
• IUPAC Name: [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(F)c1-c1ccc(F)c(C)c1)[C@H]1CN(C(=O)C2C[C@@H](N)[C@@H](O)C2)CCO1
• InChI: InChI=1S/C29H38F2N2O5/c1-18-14-19(8-9-22(18)30)27-21(6-5-7-23(27)31)29(36,10-3-4-12-37-2)26-17-33(11-13-38-26)28(35)20-15-24(32)25(34)16-20/h5-9,14,20,24-26,34,36H,3-4,10-13,15-17,32H2,1-2H3/t20?,24-,25+,26-,29-/m1/s1
• InChIKey: PAFBZUYLSJBZMB-ULAVCQGHSA-N
• XLogP: 3.27
• TPSA: 105.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
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 [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone (CID 25057705) is [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone.

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

The canonical SMILES for [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1ccc(F)c(C)c1)[C@H]1CN(C(=O)C2C[C@@H](N)[C@@H](O)C2)CCO1.

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

The InChIKey is PAFBZUYLSJBZMB-ULAVCQGHSA-N. The full InChI is InChI=1S/C29H38F2N2O5/c1-18-14-19(8-9-22(18)30)27-21(6-5-7-23(27)31)29(36,10-3-4-12-37-2)26-17-33(11-13-38-26)28(35)20-15-24(32)25(34)16-20/h5-9,14,20,24-26,34,36H,3-4,10-13,15-17,32H2,1-2H3/t20?,24-,25+,26-,29-/m1/s1.

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

[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone has a molecular weight of 532.63 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone is sourced from PubChem (CID 25057705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).