1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide

C32H38F4N4O7S — CID 89008276

About 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide

1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide (PubChem CID 89008276) has the molecular formula C32H38F4N4O7S and a molecular weight of 698.74 g/mol. Its IUPAC name is 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide
• PubChem CID: 89008276
• Molecular Formula: C32H38F4N4O7S
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.24
• IUPAC Name: 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide
• SMILES: Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)(C(N)=O)CC1
• InChI: InChI=1S/C32H38F4N4O7S/c1-20-17-23(27(42)39-12-8-30(3,44)9-13-39)18-21(2)25(20)7-16-48(45,46)40-14-10-31(11-15-40,29(37)43)38-26(41)22-5-4-6-24(19-22)47-32(35,36)28(33)34/h4-7,16-19,28,44H,8-15H2,1-3H3,(H2,37,43)(H,38,41)/b16-7+
• InChIKey: YGPAYCQFZHWIJS-FRKPEAEDSA-N
• XLogP: 3.58
• TPSA: 159.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide?

The IUPAC name of 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide (CID 89008276) is 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide?

The canonical SMILES for 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide is Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)(C(N)=O)CC1.

What is the InChIKey of 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide?

The InChIKey is YGPAYCQFZHWIJS-FRKPEAEDSA-N. The full InChI is InChI=1S/C32H38F4N4O7S/c1-20-17-23(27(42)39-12-8-30(3,44)9-13-39)18-21(2)25(20)7-16-48(45,46)40-14-10-31(11-15-40,29(37)43)38-26(41)22-5-4-6-24(19-22)47-32(35,36)28(33)34/h4-7,16-19,28,44H,8-15H2,1-3H3,(H2,37,43)(H,38,41)/b16-7+.

What are the key properties of 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide?

1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide has a molecular weight of 698.74 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-4-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 89008276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).