N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide

C₄₉H₆₁F₄N₉O₇S₂ — CID 158817098

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide (PubChem CID 158817098) has the molecular formula C₄₉H₆₁F₄N₉O₇S₂ and a molecular weight of 1028.21 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide
• PubChem CID: 158817098
• Molecular Formula: C₄₉H₆₁F₄N₉O₇S₂
• Molecular Weight: 1028.21 g/mol
• Exact Mass: 1027.41
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide
• SMILES: C[C@@H]1CN(CCS(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1.C[C@@H]1CN(CCS(=O)(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2)c2ccccc2)C[C@H](C)N1
• InChI: InChI=1S/C25H32F2N4O4S.C24H29F2N5O3S/c1-18-15-30(16-19(2)29-18)12-13-36(34,35)31(22-6-4-3-5-7-22)17-20-8-10-21(11-9-20)23(32)14-28-25(33)24(26)27;1-17-14-30(15-18(2)27-17)12-13-35(32,33)31(21-6-4-3-5-7-21)16-19-8-10-20(11-9-19)23-28-29-24(34-23)22(25)26/h3-11,18-19,24,29H,12-17H2,1-2H3,(H,28,33);3-11,17-18,22,27H,12-16H2,1-2H3/t18-,19+;17-,18+
• InChIKey: IVKCJQBUHFXINM-GCXIHJCFSA-N
• XLogP: 5.96
• TPSA: 190.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.21
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide (CID 158817098) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide is C[C@@H]1CN(CCS(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1.C[C@@H]1CN(CCS(=O)(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2)c2ccccc2)C[C@H](C)N1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide?

The InChIKey is IVKCJQBUHFXINM-GCXIHJCFSA-N. The full InChI is InChI=1S/C25H32F2N4O4S.C24H29F2N5O3S/c1-18-15-30(16-19(2)29-18)12-13-36(34,35)31(22-6-4-3-5-7-22)17-20-8-10-21(11-9-20)23(32)14-28-25(33)24(26)27;1-17-14-30(15-18(2)27-17)12-13-35(32,33)31(21-6-4-3-5-7-21)16-19-8-10-20(11-9-19)23-28-29-24(34-23)22(25)26/h3-11,18-19,24,29H,12-17H2,1-2H3,(H,28,33);3-11,17-18,22,27H,12-16H2,1-2H3/t18-,19+;17-,18+.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide has a molecular weight of 1028.21 g/mol, XLogP of 5.96, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-phenylethanesulfonamide;N-[2-[4-[[N-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethylsulfonyl]anilino]methyl]phenyl]-2-oxoethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 158817098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158817098 — identifiers, structure, computed properties (public domain)

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