N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide

C33H27F8N7O7S2 — CID 160830735

About N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide

N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 160830735) has the molecular formula C33H27F8N7O7S2 and a molecular weight of 849.74 g/mol. Its IUPAC name is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
• PubChem CID: 160830735
• Molecular Formula: C33H27F8N7O7S2
• Molecular Weight: 849.74 g/mol
• Exact Mass: 849.13
• IUPAC Name: N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
• SMILES: CS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)c(F)c1)c1cccnc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)c(F)c1)c1cccnc1
• InChI: InChI=1S/C17H15F4N3O4S.C16H12F4N4O3S/c1-29(27,28)24(12-3-2-6-22-8-12)10-11-4-5-13(14(18)7-11)15(25)9-23-16(26)17(19,20)21;1-28(25,26)24(11-3-2-6-21-8-11)9-10-4-5-12(13(17)7-10)14-22-23-15(27-14)16(18,19)20/h2-8H,9-10H2,1H3,(H,23,26);2-8H,9H2,1H3
• InChIKey: SGTNREIGCHNABR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 185.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?

The IUPAC name of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide (CID 160830735) is N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?

The canonical SMILES for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide is CS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)c(F)c1)c1cccnc1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)c(F)c1)c1cccnc1.

What is the InChIKey of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?

The InChIKey is SGTNREIGCHNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4S.C16H12F4N4O3S/c1-29(27,28)24(12-3-2-6-22-8-12)10-11-4-5-13(14(18)7-11)15(25)9-23-16(26)17(19,20)21;1-28(25,26)24(11-3-2-6-21-8-11)9-10-4-5-12(13(17)7-10)14-22-23-15(27-14)16(18,19)20/h2-8H,9-10H2,1H3,(H,23,26);2-8H,9H2,1H3.

What are the key properties of N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide?

N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 849.74 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 160830735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).