2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

C20H18F3N3O3S — CID 11626289

IUPAC2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)14-30(27,28)26(12-17-10-24-15-25-11-17)18-6-4-5-16(9-18)13-29-19-7-2-1-3-8-19/h1-11,15H,12-14H2
InChIKeyXHFXJHPRYFWKDD-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.95
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide

2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11626289) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11626289
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)14-30(27,28)26(12-17-10-24-15-25-11-17)18-6-4-5-16(9-18)13-29-19-7-2-1-3-8-19/h1-11,15H,12-14H2
InChIKeyXHFXJHPRYFWKDD-UHFFFAOYSA-N
XLogP3.95
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11626289) is 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(COc2ccccc2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is XHFXJHPRYFWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c21-20(22,23)14-30(27,28)26(12-17-10-24-15-25-11-17)18-6-4-5-16(9-18)13-29-19-7-2-1-3-8-19/h1-11,15H,12-14H2.
What are the key properties of 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(phenoxymethyl)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11626289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).