4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H27Cl2F3N6O5 — CID 155510494

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155510494) has the molecular formula C28H27Cl2F3N6O5 and a molecular weight of 655.46 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155510494
• Molecular Formula: C28H27Cl2F3N6O5
• Molecular Weight: 655.46 g/mol
• Exact Mass: 654.14
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h2-8,13-14,17H,1,9-12,15H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
• InChIKey: KXOOYJSEFZTKOA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 156.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155510494) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(CN2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KXOOYJSEFZTKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-22(35)30-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)31-26(37)24-21(14-29-33-24)32-25(36)23-19(27)7-4-8-20(23)28;3-2(4,5)1(6)7/h2-8,13-14,17H,1,9-12,15H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7).

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 655.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155510494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).