methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate

C21H18F3N3O5S — CID 86604683

IUPACmethyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H18F3N3O5S/c1-31-20(28)18(11-14-5-3-2-4-6-14)27-19-12-17(25-13-26-19)15-7-9-16(10-8-15)32-33(29,30)21(22,23)24/h2-10,12-13,18H,11H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyGVCBPZNXIRTJOH-SFHVURJKSA-N
MW481.45 g/mol
LogP3.57
Rot. Bonds8

About methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate

methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate (PubChem CID 86604683) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate
PubChem CID86604683
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Namemethyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H18F3N3O5S/c1-31-20(28)18(11-14-5-3-2-4-6-14)27-19-12-17(25-13-26-19)15-7-9-16(10-8-15)32-33(29,30)21(22,23)24/h2-10,12-13,18H,11H2,1H3,(H,25,26,27)/t18-/m0/s1
InChIKeyGVCBPZNXIRTJOH-SFHVURJKSA-N
XLogP3.57
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate (CID 86604683) is methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate?
The InChIKey is GVCBPZNXIRTJOH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-31-20(28)18(11-14-5-3-2-4-6-14)27-19-12-17(25-13-26-19)15-7-9-16(10-8-15)32-33(29,30)21(22,23)24/h2-10,12-13,18H,11H2,1H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 481.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 86604683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).