[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C29H38ClFN2O4 — CID 56666143

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 56666143) has the molecular formula C29H38ClFN2O4 and a molecular weight of 533.08 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• PubChem CID: 56666143
• Molecular Formula: C29H38ClFN2O4
• Molecular Weight: 533.08 g/mol
• Exact Mass: 532.25
• IUPAC Name: [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C29H38ClFN2O4/c1-37-14-3-2-12-29(36,23-10-5-11-24(31)27(23)19-7-4-9-22(30)15-19)21-8-6-13-33(18-21)28(35)20-16-25(32)26(34)17-20/h4-5,7,9-11,15,20-21,25-26,34,36H,2-3,6,8,12-14,16-18,32H2,1H3/t20-,21+,25+,26-,29-/m0/s1
• InChIKey: GFIUDBVGLJWDQC-YJKPGEFOSA-N
• XLogP: 4.49
• TPSA: 96.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.08
LogP ≤ 5	4.49
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 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 56666143) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1.

What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The InChIKey is GFIUDBVGLJWDQC-YJKPGEFOSA-N. The full InChI is InChI=1S/C29H38ClFN2O4/c1-37-14-3-2-12-29(36,23-10-5-11-24(31)27(23)19-7-4-9-22(30)15-19)21-8-6-13-33(18-21)28(35)20-16-25(32)26(34)17-20/h4-5,7,9-11,15,20-21,25-26,34,36H,2-3,6,8,12-14,16-18,32H2,1H3/t20-,21+,25+,26-,29-/m0/s1.

What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 533.08 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 56666143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).