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

C22H15F6N5O4S — CID 57468871

IUPAC3-[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(-c4cccc(S(N)(=O)=O)c4)no3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H15F6N5O4S/c1-2-36-16-9-11(6-7-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)12-4-3-5-13(8-12)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35)
InChIKeyGXIJBKWNKGLTTC-UHFFFAOYSA-N
MW559.45 g/mol
LogP4.94
Rot. Bonds6

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

3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 57468871) has the molecular formula C22H15F6N5O4S and a molecular weight of 559.45 g/mol. Its IUPAC name is 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID57468871
Molecular FormulaC22H15F6N5O4S
Molecular Weight559.45 g/mol
Exact Mass559.07
IUPAC Name3-[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(-c4cccc(S(N)(=O)=O)c4)no3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H15F6N5O4S/c1-2-36-16-9-11(6-7-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)12-4-3-5-13(8-12)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35)
InChIKeyGXIJBKWNKGLTTC-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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Related Compounds

4-{5-[4-(3-Ethoxy-4-trifluoromethyl-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-[1,2,4]oxadiazol-3-yl}-benzenesulfonamide
CID 57468870
5-{5-[4-(3-Ethoxy-4-trifluoromethyl-phenyl)-6-trifluoromethyl-pyrimidin-2-yl]-[1,2,4]oxadiazol-3-yl}-pyridin-2-ylamine
CID 60209381
3'-{4-[3-(2,2,2-Trifluoro-ethoxy)-4-trifluoromethyl-phenyl]-6-trifluoromethyl-pyrimidin-2-yl}-biphenyl-3-sulfonic acid amide
CID 60209492
3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]benzenesulfonamide
CID 141288888

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 57468871) is 3-[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 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[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(-c4cccc(S(N)(=O)=O)c4)no3)n2)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is GXIJBKWNKGLTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O4S/c1-2-36-16-9-11(6-7-14(16)21(23,24)25)15-10-17(22(26,27)28)31-19(30-15)20-32-18(33-37-20)12-4-3-5-13(8-12)38(29,34)35/h3-10H,2H2,1H3,(H2,29,34,35).
What are the key properties of 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
3-[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 3-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 57468871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).