[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid

C29H40FN3O5 — CID 68739244

About [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid

[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68739244) has the molecular formula C29H40FN3O5 and a molecular weight of 529.65 g/mol. Its IUPAC name is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 68739244
• Molecular Formula: C29H40FN3O5
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.30
• IUPAC Name: [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1
• InChI: InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(38,13-7-14-32-28(36)37)22-10-6-15-33(19-22)26(35)17-23(34)18-31-2/h4-5,8-9,11-12,16,22-23,31-32,34,38H,3,6-7,10,13-15,17-19H2,1-2H3,(H,36,37)/t22-,23?,29?/m1/s1
• InChIKey: PNPYYEGKHGQPHY-HFSRXPFLSA-N
• XLogP: 3.50
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.50
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 [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid (CID 68739244) is [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)CC(O)CNC)C2)c1.

What is the InChIKey of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is PNPYYEGKHGQPHY-HFSRXPFLSA-N. The full InChI is InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(38,13-7-14-32-28(36)37)22-10-6-15-33(19-22)26(35)17-23(34)18-31-2/h4-5,8-9,11-12,16,22-23,31-32,34,38H,3,6-7,10,13-15,17-19H2,1-2H3,(H,36,37)/t22-,23?,29?/m1/s1.

What are the key properties of [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid?

[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 529.65 g/mol, XLogP of 3.50, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68739244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).