4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide

C21H20F4N6O4S — CID 126508971

IUPAC4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C21H20F4N6O4S/c1-14(32)29-7-9-30(10-8-29)36(33,34)31(17-3-2-6-26-12-17)13-16-5-4-15(11-18(16)22)19-27-28-20(35-19)21(23,24)25/h2-6,11-12H,7-10,13H2,1H3
InChIKeyJAGMYXUZDYYHRN-UHFFFAOYSA-N
MW528.49 g/mol
LogP2.70
Rot. Bonds6

About 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide

4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide (PubChem CID 126508971) has the molecular formula C21H20F4N6O4S and a molecular weight of 528.49 g/mol. Its IUPAC name is 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
PubChem CID126508971
Molecular FormulaC21H20F4N6O4S
Molecular Weight528.49 g/mol
Exact Mass528.12
IUPAC Name4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C21H20F4N6O4S/c1-14(32)29-7-9-30(10-8-29)36(33,34)31(17-3-2-6-26-12-17)13-16-5-4-15(11-18(16)22)19-27-28-20(35-19)21(23,24)25/h2-6,11-12H,7-10,13H2,1H3
InChIKeyJAGMYXUZDYYHRN-UHFFFAOYSA-N
XLogP2.70
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The IUPAC name of 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide (CID 126508971) is 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The canonical SMILES for 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide is CC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2F)c2cccnc2)CC1.
What is the InChIKey of 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The InChIKey is JAGMYXUZDYYHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O4S/c1-14(32)29-7-9-30(10-8-29)36(33,34)31(17-3-2-6-26-12-17)13-16-5-4-15(11-18(16)22)19-27-28-20(35-19)21(23,24)25/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide has a molecular weight of 528.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).