3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide

C42H38Cl2F8N4O8 — CID 159360211

About 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide

3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 159360211) has the molecular formula C42H38Cl2F8N4O8 and a molecular weight of 949.68 g/mol. Its IUPAC name is 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide
• PubChem CID: 159360211
• Molecular Formula: C42H38Cl2F8N4O8
• Molecular Weight: 949.68 g/mol
• Exact Mass: 948.19
• IUPAC Name: 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC.COc1ccc(C(O)(CN)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H25ClF4N2O6.C15H13ClF4N2O2/c1-33-24(36)14-40-20-7-5-15(13-22(20)39-3)19(35)10-11-26(37,27(30,31)32)23-9-8-21(38-2)25(34-23)16-4-6-18(29)17(28)12-16;1-24-11-4-5-12(14(23,7-21)15(18,19)20)22-13(11)8-2-3-10(17)9(16)6-8/h4-9,12-13,37H,10-11,14H2,1-3H3,(H,33,36);2-6,23H,7,21H2,1H3
• InChIKey: LILCUIUVZJQFAQ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 175.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.68
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide?

The IUPAC name of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide (CID 159360211) is 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide.

What is the SMILES notation for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide?

The canonical SMILES for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide is CNC(=O)COc1ccc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)cc1OC.COc1ccc(C(O)(CN)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide?

The InChIKey is LILCUIUVZJQFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N2O6.C15H13ClF4N2O2/c1-33-24(36)14-40-20-7-5-15(13-22(20)39-3)19(35)10-11-26(37,27(30,31)32)23-9-8-21(38-2)25(34-23)16-4-6-18(29)17(28)12-16;1-24-11-4-5-12(14(23,7-21)15(18,19)20)22-13(11)8-2-3-10(17)9(16)6-8/h4-9,12-13,37H,10-11,14H2,1-3H3,(H,33,36);2-6,23H,7,21H2,1H3.

What are the key properties of 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide?

3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide has a molecular weight of 949.68 g/mol, XLogP of 8.35, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide is sourced from PubChem (CID 159360211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).