methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C22H25F6N3O5S — CID 86646839

IUPACmethyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)CN1c1cc(C)nn1C(C)C
InChIInChI=1S/C22H25F6N3O5S/c1-12(2)31-19(7-13(3)29-31)30-10-15(9-17(30)20(32)35-4)37(33,34)18-6-5-14(36-11-21(23,24)25)8-16(18)22(26,27)28/h5-8,12,15,17H,9-11H2,1-4H3/t15-,17+/m1/s1
InChIKeyIKKUPKMGQNWRRV-WBVHZDCISA-N
MW557.51 g/mol
LogP4.33
Rot. Bonds7

About methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 86646839) has the molecular formula C22H25F6N3O5S and a molecular weight of 557.51 g/mol. Its IUPAC name is methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID86646839
Molecular FormulaC22H25F6N3O5S
Molecular Weight557.51 g/mol
Exact Mass557.14
IUPAC Namemethyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)CN1c1cc(C)nn1C(C)C
InChIInChI=1S/C22H25F6N3O5S/c1-12(2)31-19(7-13(3)29-31)30-10-15(9-17(30)20(32)35-4)37(33,34)18-6-5-14(36-11-21(23,24)25)8-16(18)22(26,27)28/h5-8,12,15,17H,9-11H2,1-4H3/t15-,17+/m1/s1
InChIKeyIKKUPKMGQNWRRV-WBVHZDCISA-N
XLogP4.33
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 86646839) is methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)CN1c1cc(C)nn1C(C)C.
What is the InChIKey of methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is IKKUPKMGQNWRRV-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25F6N3O5S/c1-12(2)31-19(7-13(3)29-31)30-10-15(9-17(30)20(32)35-4)37(33,34)18-6-5-14(36-11-21(23,24)25)8-16(18)22(26,27)28/h5-8,12,15,17H,9-11H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 557.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86646839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).