methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C17H16F3N3O4S — CID 66770364

IUPACmethyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccn1
InChIInChI=1S/C17H16F3N3O4S/c1-27-15(24)13-9-11(10-23(13)16-21-7-4-8-22-16)28(25,26)14-6-3-2-5-12(14)17(18,19)20/h2-8,11,13H,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyIDMLVYWZURYGGI-YPMHNXCESA-N
MW415.39 g/mol
LogP2.09
Rot. Bonds4

About methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66770364) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66770364
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Namemethyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccn1
InChIInChI=1S/C17H16F3N3O4S/c1-27-15(24)13-9-11(10-23(13)16-21-7-4-8-22-16)28(25,26)14-6-3-2-5-12(14)17(18,19)20/h2-8,11,13H,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyIDMLVYWZURYGGI-YPMHNXCESA-N
XLogP2.09
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66770364) is methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ncccn1.
What is the InChIKey of methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is IDMLVYWZURYGGI-YPMHNXCESA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-27-15(24)13-9-11(10-23(13)16-21-7-4-8-22-16)28(25,26)14-6-3-2-5-12(14)17(18,19)20/h2-8,11,13H,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 415.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-pyrimidin-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66770364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).