4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H27F3N6O7S — CID 155521496

About 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155521496) has the molecular formula C27H27F3N6O7S and a molecular weight of 636.61 g/mol. Its IUPAC name is 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155521496
• Molecular Formula: C27H27F3N6O7S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 636.16
• IUPAC Name: 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N6O5S.C2HF3O2/c1-2-22(32)27-19-9-6-10-20(15-19)37(35,36)31-13-11-18(12-14-31)28-25(34)23-21(16-26-30-23)29-24(33)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h2-10,15-16,18H,1,11-14H2,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)
• InChIKey: YKTXQIFTRIRNEW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 190.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155521496) is 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YKTXQIFTRIRNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S.C2HF3O2/c1-2-22(32)27-19-9-6-10-20(15-19)37(35,36)31-13-11-18(12-14-31)28-25(34)23-21(16-26-30-23)29-24(33)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h2-10,15-16,18H,1,11-14H2,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7).

What are the key properties of 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzamido-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).