2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide

C23H27ClFN3O5 — CID 155302757

About 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide (PubChem CID 155302757) has the molecular formula C23H27ClFN3O5 and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide
• PubChem CID: 155302757
• Molecular Formula: C23H27ClFN3O5
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide
• SMILES: C=CC(C[C@H](O)CNC(=O)COc1cc(C)nc(C)c1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C23H27ClFN3O5/c1-4-16(28-23(31)13-32-18-5-6-20(24)21(25)10-18)9-17(29)11-26-22(30)12-33-19-7-14(2)27-15(3)8-19/h4-8,10,16-17,29H,1,9,11-13H2,2-3H3,(H,26,30)(H,28,31)/t16?,17-/m0/s1
• InChIKey: JZDOTYLTKSQQQU-DJNXLDHESA-N
• XLogP: 2.49
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide (CID 155302757) is 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide is C=CC(C[C@H](O)CNC(=O)COc1cc(C)nc(C)c1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide?

The InChIKey is JZDOTYLTKSQQQU-DJNXLDHESA-N. The full InChI is InChI=1S/C23H27ClFN3O5/c1-4-16(28-23(31)13-32-18-5-6-20(24)21(25)10-18)9-17(29)11-26-22(30)12-33-19-7-14(2)27-15(3)8-19/h4-8,10,16-17,29H,1,9,11-13H2,2-3H3,(H,26,30)(H,28,31)/t16?,17-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide has a molecular weight of 479.94 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(5S)-6-[[2-[(2,6-dimethyl-4-pyridinyl)oxy]acetyl]amino]-5-hydroxyhex-1-en-3-yl]acetamide is sourced from PubChem (CID 155302757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).