N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide

C33H40FN3O5 — CID 68516618

About N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide

N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide (PubChem CID 68516618) has the molecular formula C33H40FN3O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
• PubChem CID: 68516618
• Molecular Formula: C33H40FN3O5
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.30
• IUPAC Name: N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
• SMILES: CNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)CO)c3cccc(F)c3-c3cccc(OC)c3)C2)cc1
• InChI: InChI=1S/C33H40FN3O5/c1-35-20-23-12-14-24(15-13-23)32(40)37-18-5-8-26(21-37)33(41,16-6-17-36-30(39)22-38)28-10-4-11-29(34)31(28)25-7-3-9-27(19-25)42-2/h3-4,7,9-15,19,26,35,38,41H,5-6,8,16-18,20-22H2,1-2H3,(H,36,39)
• InChIKey: GJPPXEQVMZKXGO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide?

The IUPAC name of N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide (CID 68516618) is N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide?

The canonical SMILES for N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide is CNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)CO)c3cccc(F)c3-c3cccc(OC)c3)C2)cc1.

What is the InChIKey of N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide?

The InChIKey is GJPPXEQVMZKXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O5/c1-35-20-23-12-14-24(15-13-23)32(40)37-18-5-8-26(21-37)33(41,16-6-17-36-30(39)22-38)28-10-4-11-29(34)31(28)25-7-3-9-27(19-25)42-2/h3-4,7,9-15,19,26,35,38,41H,5-6,8,16-18,20-22H2,1-2H3,(H,36,39).

What are the key properties of N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide?

N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide has a molecular weight of 577.70 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide is sourced from PubChem (CID 68516618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).