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

C32H44FN3O4 — CID 68762978

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

[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid (PubChem CID 68762978) has the molecular formula C32H44FN3O4 and a molecular weight of 553.72 g/mol. Its IUPAC name is [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 68762978
• Molecular Formula: C32H44FN3O4
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
• SMILES: CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)CCC3CCCCN3)C2)c1
• InChI: InChI=1S/C32H44FN3O4/c1-2-23-9-5-10-24(21-23)30-27(13-6-14-28(30)33)32(40,17-8-19-35-31(38)39)25-11-7-20-36(22-25)29(37)16-15-26-12-3-4-18-34-26/h5-6,9-10,13-14,21,25-26,34-35,40H,2-4,7-8,11-12,15-20,22H2,1H3,(H,38,39)/t25-,26?,32+/m1/s1
• InChIKey: KQVAXUZWIJKFPD-MJJVALEASA-N
• XLogP: 5.45
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid (CID 68762978) is [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid.

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

The canonical SMILES for [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid is CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)CCC3CCCCN3)C2)c1.

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

The InChIKey is KQVAXUZWIJKFPD-MJJVALEASA-N. The full InChI is InChI=1S/C32H44FN3O4/c1-2-23-9-5-10-24(21-23)30-27(13-6-14-28(30)33)32(40,17-8-19-35-31(38)39)25-11-7-20-36(22-25)29(37)16-15-26-12-3-4-18-34-26/h5-6,9-10,13-14,21,25-26,34-35,40H,2-4,7-8,11-12,15-20,22H2,1H3,(H,38,39)/t25-,26?,32+/m1/s1.

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

[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid has a molecular weight of 553.72 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68762978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).