[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone

C28H45FN2O5 — CID 69068972

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone (PubChem CID 69068972) has the molecular formula C28H45FN2O5 and a molecular weight of 508.68 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone
• PubChem CID: 69068972
• Molecular Formula: C28H45FN2O5
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.33
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone
• SMILES: CCC(F)C(C[C@@](O)(CCCCOC)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1)Oc1ccccc1
• InChI: InChI=1S/C28H45FN2O5/c1-3-23(29)26(36-22-11-5-4-6-12-22)18-28(34,13-7-8-15-35-2)21-10-9-14-31(19-21)27(33)20-16-24(30)25(32)17-20/h4-6,11-12,20-21,23-26,32,34H,3,7-10,13-19,30H2,1-2H3/t20-,21+,23?,24+,25-,26?,28-/m0/s1
• InChIKey: BFMAOZUQTCBFME-GIVQYZNJSA-N
• XLogP: 3.46
• TPSA: 105.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	3.46
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 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone (CID 69068972) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone is CCC(F)C(C[C@@](O)(CCCCOC)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1)Oc1ccccc1.

What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone?

The InChIKey is BFMAOZUQTCBFME-GIVQYZNJSA-N. The full InChI is InChI=1S/C28H45FN2O5/c1-3-23(29)26(36-22-11-5-4-6-12-22)18-28(34,13-7-8-15-35-2)21-10-9-14-31(19-21)27(33)20-16-24(30)25(32)17-20/h4-6,11-12,20-21,23-26,32,34H,3,7-10,13-19,30H2,1-2H3/t20-,21+,23?,24+,25-,26?,28-/m0/s1.

What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone?

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone has a molecular weight of 508.68 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 69068972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).