3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate

C28H28F3N2O7S- — CID 86610950

About 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate

3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate (PubChem CID 86610950) has the molecular formula C28H28F3N2O7S- and a molecular weight of 593.60 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate
• PubChem CID: 86610950
• Molecular Formula: C28H28F3N2O7S-
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.16
• IUPAC Name: 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate
• SMILES: Cc1c(OC(C(=O)[O-])C(C)(C)C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H29F3N2O7S/c1-16-22(40-23(26(36)37)27(2,3)4)14-21(24(34)32-15-17-9-11-20(12-10-17)41(5,38)39)25(35)33(16)19-8-6-7-18(13-19)28(29,30)31/h6-14,23H,15H2,1-5H3,(H,32,34)(H,36,37)/p-1
• InChIKey: SJNNFQITLUUCIW-UHFFFAOYSA-M
• XLogP: 3.04
• TPSA: 134.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate?

The IUPAC name of 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate (CID 86610950) is 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate.

What is the SMILES notation for 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate?

The canonical SMILES for 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate is Cc1c(OC(C(=O)[O-])C(C)(C)C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate?

The InChIKey is SJNNFQITLUUCIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29F3N2O7S/c1-16-22(40-23(26(36)37)27(2,3)4)14-21(24(34)32-15-17-9-11-20(12-10-17)41(5,38)39)25(35)33(16)19-8-6-7-18(13-19)28(29,30)31/h6-14,23H,15H2,1-5H3,(H,32,34)(H,36,37)/p-1.

What are the key properties of 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate?

3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate has a molecular weight of 593.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 86610950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).