methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene

C25H28F3N3O5S — CID 142894000

IUPACmethane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene
SMILESC.C=CC.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H18F3N3O5S.C3H6.CH4/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;1-3-2;/h2-10,12-13,18H,11H2,1H3,(H,25,26,27);3H,1H2,2H3;1H4
InChIKeyYOUSDENUSWIZFH-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.40
Rot. Bonds8

About methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene

methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene (PubChem CID 142894000) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene.

Molecular Properties

Compound Namemethane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene
PubChem CID142894000
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Namemethane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene
SMILESC.C=CC.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H18F3N3O5S.C3H6.CH4/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;1-3-2;/h2-10,12-13,18H,11H2,1H3,(H,25,26,27);3H,1H2,2H3;1H4
InChIKeyYOUSDENUSWIZFH-UHFFFAOYSA-N
XLogP5.40
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene?
The IUPAC name of methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene (CID 142894000) is methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene.
What is the SMILES notation for methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene?
The canonical SMILES for methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene is C.C=CC.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)ncn1.
What is the InChIKey of methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene?
The InChIKey is YOUSDENUSWIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S.C3H6.CH4/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;1-3-2;/h2-10,12-13,18H,11H2,1H3,(H,25,26,27);3H,1H2,2H3;1H4.
What are the key properties of methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene?
methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene has a molecular weight of 539.58 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene is sourced from PubChem (CID 142894000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).