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

C19H15F4N3O3S — CID 11568407

IUPAC2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C19H15F4N3O3S/c20-17-6-1-2-7-18(17)29-16-5-3-4-15(8-16)26(11-14-9-24-13-25-10-14)30(27,28)12-19(21,22)23/h1-10,13H,11-12H2
InChIKeyIIBGIJXPFPLOTG-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.31
Rot. Bonds7

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

2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (PubChem CID 11568407) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
PubChem CID11568407
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC Name2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C19H15F4N3O3S/c20-17-6-1-2-7-18(17)29-16-5-3-4-15(8-16)26(11-14-9-24-13-25-10-14)30(27,28)12-19(21,22)23/h1-10,13H,11-12H2
InChIKeyIIBGIJXPFPLOTG-UHFFFAOYSA-N
XLogP4.31
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 10093408
2,2,2-trifluoro-N-(3-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11531912
2,2,2-trifluoro-N-(4-phenoxyphenyl)-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11560886
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
2,2,2-trifluoro-N-[3-(2-methoxyphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11669641
N-[3-(cyclopentyloxy)phenyl]-2,2,2-trifluoro-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11704365
2,2,2-Trifluoro-ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521692
Ethanesulfonic acid (3-phenoxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521709
2,2,2-Trifluoro-ethanesulfonic acid pyridin-3-ylmethyl-[3-(2,2,2-trifluoro-ethoxy)-phenyl]-amide
CID 44335501
2,2,2-Trifluoro-ethanesulfonic acid (3-cyclohexyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 44335626
US10450297, Example 281
CID 57584717

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide (CID 11568407) is 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(Oc2ccccc2F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
The InChIKey is IIBGIJXPFPLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c20-17-6-1-2-7-18(17)29-16-5-3-4-15(8-16)26(11-14-9-24-13-25-10-14)30(27,28)12-19(21,22)23/h1-10,13H,11-12H2.
What are the key properties of 2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide?
2,2,2-trifluoro-N-[3-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide has a molecular weight of 441.41 g/mol, XLogP of 4.31, 7 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-(2-fluorophenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 11568407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).