[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C26H29F4NO6 — CID 148560077

About [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 148560077) has the molecular formula C26H29F4NO6 and a molecular weight of 527.51 g/mol. Its IUPAC name is [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 148560077
• Molecular Formula: C26H29F4NO6
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccc(F)cc2C(F)(F)F)c1OC(=O)C(C)C
• InChI: InChI=1S/C26H29F4NO6/c1-13(2)24(33)37-23-21(35-6)9-10-31-22(23)20(32)11-14(3)25(34)36-16(5)15(4)18-8-7-17(27)12-19(18)26(28,29)30/h7-10,12-16H,11H2,1-6H3/t14-,15-,16+/m1/s1
• InChIKey: MUVCPERWVRFIQX-OAGGEKHMSA-N
• XLogP: 5.75
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 148560077) is [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@@H](C)c2ccc(F)cc2C(F)(F)F)c1OC(=O)C(C)C.

What is the InChIKey of [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is MUVCPERWVRFIQX-OAGGEKHMSA-N. The full InChI is InChI=1S/C26H29F4NO6/c1-13(2)24(33)37-23-21(35-6)9-10-31-22(23)20(32)11-14(3)25(34)36-16(5)15(4)18-8-7-17(27)12-19(18)26(28,29)30/h7-10,12-16H,11H2,1-6H3/t14-,15-,16+/m1/s1.

What are the key properties of [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 527.51 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 148560077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).