6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one

C29H27F3N2O7S — CID 146222327

About 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one (PubChem CID 146222327) has the molecular formula C29H27F3N2O7S and a molecular weight of 604.60 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one
• PubChem CID: 146222327
• Molecular Formula: C29H27F3N2O7S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.15
• IUPAC Name: 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C29H27F3N2O7S/c1-4-5-7-20-24(25-21(39-2)8-6-9-22(25)40-3)26(35)27(28(36)34-20)42(37,38)23-15-12-18(16-33-23)17-10-13-19(14-11-17)41-29(30,31)32/h6,8-16H,4-5,7H2,1-3H3,(H2,34,35,36)
• InChIKey: DGAUGMBXOISKQI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 127.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one?

The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one (CID 146222327) is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one?

The InChIKey is DGAUGMBXOISKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O7S/c1-4-5-7-20-24(25-21(39-2)8-6-9-22(25)40-3)26(35)27(28(36)34-20)42(37,38)23-15-12-18(16-33-23)17-10-13-19(14-11-17)41-29(30,31)32/h6,8-16H,4-5,7H2,1-3H3,(H2,34,35,36).

What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one?

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one has a molecular weight of 604.60 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]sulfonyl]-1H-pyridin-2-one is sourced from PubChem (CID 146222327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).