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

C28H37ClFN3O4 — CID 68990158

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

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68990158) has the molecular formula C28H37ClFN3O4 and a molecular weight of 534.07 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• PubChem CID: 68990158
• Molecular Formula: C28H37ClFN3O4
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.25
• IUPAC Name: [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
• SMILES: COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(F)c1)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1
• InChI: InChI=1S/C28H37ClFN3O4/c1-37-14-3-2-12-28(36,22-10-5-11-23(29)26(22)19-7-4-9-21(30)15-19)20-8-6-13-32(16-20)27(35)33-17-24(31)25(34)18-33/h4-5,7,9-11,15,20,24-25,34,36H,2-3,6,8,12-14,16-18,31H2,1H3/t20?,24-,25+,28+/m1/s1
• InChIKey: NTZGYRWJXPBNSB-GWNCVBQBSA-N
• XLogP: 3.99
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	3.99
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 [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68990158) is [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

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

The canonical SMILES for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cccc(F)c1)C1CCCN(C(=O)N2C[C@@H](N)[C@@H](O)C2)C1.

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

The InChIKey is NTZGYRWJXPBNSB-GWNCVBQBSA-N. The full InChI is InChI=1S/C28H37ClFN3O4/c1-37-14-3-2-12-28(36,22-10-5-11-23(29)26(22)19-7-4-9-21(30)15-19)20-8-6-13-32(16-20)27(35)33-17-24(31)25(34)18-33/h4-5,7,9-11,15,20,24-25,34,36H,2-3,6,8,12-14,16-18,31H2,1H3/t20?,24-,25+,28+/m1/s1.

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

[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 534.07 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68990158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).