4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C22H15F6N5O4S — CID 57468870

IUPAC4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3nc(-c4ccc(S(N)(=O)=O)cc4)no3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H15F6N5O4S/c1-2-36-16-9-12(5-8-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)11-3-6-13(7-4-11)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35)
InChIKeyGDOOAEHVBQWEEJ-UHFFFAOYSA-N
MW559.45 g/mol
LogP4.94
Rot. Bonds6

About 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 57468870) has the molecular formula C22H15F6N5O4S and a molecular weight of 559.45 g/mol. Its IUPAC name is 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID57468870
Molecular FormulaC22H15F6N5O4S
Molecular Weight559.45 g/mol
Exact Mass559.07
IUPAC Name4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3nc(-c4ccc(S(N)(=O)=O)cc4)no3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H15F6N5O4S/c1-2-36-16-9-12(5-8-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)11-3-6-13(7-4-11)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35)
InChIKeyGDOOAEHVBQWEEJ-UHFFFAOYSA-N
XLogP4.94
TPSA134.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 57468870) is 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3nc(-c4ccc(S(N)(=O)=O)cc4)no3)n2)ccc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is GDOOAEHVBQWEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O4S/c1-2-36-16-9-12(5-8-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)11-3-6-13(7-4-11)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35).
What are the key properties of 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 559.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 57468870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).