2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide

C28H28ClFN2O6 — CID 146893437

About 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide

2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 146893437) has the molecular formula C28H28ClFN2O6 and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 146893437
• Molecular Formula: C28H28ClFN2O6
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCC(N)=O
• InChI: InChI=1S/C28H28ClFN2O6/c1-36-23-9-10-25(32-27(23)17-3-7-20(30)19(29)13-17)28(35,18-5-6-18)12-11-21(33)16-4-8-22(24(14-16)37-2)38-15-26(31)34/h3-4,7-10,13-14,18,35H,5-6,11-12,15H2,1-2H3,(H2,31,34)
• InChIKey: TVBJJASBBHOHFQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (CID 146893437) is 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1OCC(N)=O.

What is the InChIKey of 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?

The InChIKey is TVBJJASBBHOHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O6/c1-36-23-9-10-25(32-27(23)17-3-7-20(30)19(29)13-17)28(35,18-5-6-18)12-11-21(33)16-4-8-22(24(14-16)37-2)38-15-26(31)34/h3-4,7-10,13-14,18,35H,5-6,11-12,15H2,1-2H3,(H2,31,34).

What are the key properties of 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?

2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 542.99 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 146893437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).