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

C20H12F5N5O3S — CID 57468862

IUPAC3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2noc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)n2)c1
InChIInChI=1S/C20H12F5N5O3S/c21-16(22)15-9-14(10-4-6-12(7-5-10)20(23,24)25)27-18(28-15)19-29-17(30-33-19)11-2-1-3-13(8-11)34(26,31)32/h1-9,16H,(H2,26,31,32)
InChIKeyZJZZXSVQAKJCJA-UHFFFAOYSA-N
MW497.41 g/mol
LogP4.46
Rot. Bonds5

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

3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 57468862) has the molecular formula C20H12F5N5O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID57468862
Molecular FormulaC20H12F5N5O3S
Molecular Weight497.41 g/mol
Exact Mass497.06
IUPAC Name3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2noc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)n2)c1
InChIInChI=1S/C20H12F5N5O3S/c21-16(22)15-9-14(10-4-6-12(7-5-10)20(23,24)25)27-18(28-15)19-29-17(30-33-19)11-2-1-3-13(8-11)34(26,31)32/h1-9,16H,(H2,26,31,32)
InChIKeyZJZZXSVQAKJCJA-UHFFFAOYSA-N
XLogP4.46
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 57468862) is 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2noc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)F)n3)n2)c1.
What is the InChIKey of 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is ZJZZXSVQAKJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N5O3S/c21-16(22)15-9-14(10-4-6-12(7-5-10)20(23,24)25)27-18(28-15)19-29-17(30-33-19)11-2-1-3-13(8-11)34(26,31)32/h1-9,16H,(H2,26,31,32).
What are the key properties of 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 497.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 57468862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).