[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid

C35H44FN3O5 — CID 68519985

About [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid

[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68519985) has the molecular formula C35H44FN3O5 and a molecular weight of 605.75 g/mol. Its IUPAC name is [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 68519985
• Molecular Formula: C35H44FN3O5
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.33
• IUPAC Name: [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: Cc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNCCCCO)cc3)C2)c1
• InChI: InChI=1S/C35H44FN3O5/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-19-38-34(42)43)29-10-6-20-39(24-29)33(41)27-15-13-26(14-16-27)23-37-18-2-3-21-40/h4-5,8-9,11-16,22,29,37-38,40,44H,2-3,6-7,10,17-21,23-24H2,1H3,(H,42,43)/t29-,35+/m1/s1
• InChIKey: QLCKVMAMYGXDBY-UYHPJTEGSA-N
• XLogP: 5.45
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
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 [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 68519985) is [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid is Cc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNCCCCO)cc3)C2)c1.

What is the InChIKey of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is QLCKVMAMYGXDBY-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H44FN3O5/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-19-38-34(42)43)29-10-6-20-39(24-29)33(41)27-15-13-26(14-16-27)23-37-18-2-3-21-40/h4-5,8-9,11-16,22,29,37-38,40,44H,2-3,6-7,10,17-21,23-24H2,1H3,(H,42,43)/t29-,35+/m1/s1.

What are the key properties of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 605.75 g/mol, XLogP of 5.45, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).