[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate

C21H18F3N3O4S — CID 11525556

IUPAC[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
SMILESO=C(OCc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)14-32(29,30)27(12-17-10-25-15-26-11-17)19-8-4-5-16(9-19)13-31-20(28)18-6-2-1-3-7-18/h1-11,15H,12-14H2
InChIKeyLYQBRKYKVYTJFU-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.73
Rot. Bonds8

About [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate

[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate (PubChem CID 11525556) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate.

Molecular Properties

Compound Name[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
PubChem CID11525556
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
SMILESO=C(OCc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)14-32(29,30)27(12-17-10-25-15-26-11-17)19-8-4-5-16(9-19)13-31-20(28)18-6-2-1-3-7-18/h1-11,15H,12-14H2
InChIKeyLYQBRKYKVYTJFU-UHFFFAOYSA-N
XLogP3.73
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate?
The IUPAC name of [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate (CID 11525556) is [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate.
What is the SMILES notation for [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate?
The canonical SMILES for [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate is O=C(OCc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate?
The InChIKey is LYQBRKYKVYTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)14-32(29,30)27(12-17-10-25-15-26-11-17)19-8-4-5-16(9-19)13-31-20(28)18-6-2-1-3-7-18/h1-11,15H,12-14H2.
What are the key properties of [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate?
[3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate has a molecular weight of 465.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate is sourced from PubChem (CID 11525556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).