4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide

C39H47F6N9O4S — CID 170639534

About 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide

4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 170639534) has the molecular formula C39H47F6N9O4S and a molecular weight of 851.92 g/mol. Its IUPAC name is 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide
• PubChem CID: 170639534
• Molecular Formula: C39H47F6N9O4S
• Molecular Weight: 851.92 g/mol
• Exact Mass: 851.34
• IUPAC Name: 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)Nc1ccc(C2CCN(Cc3cccc(S(=O)(=O)N4CCC(Nc5ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n5)CC4)c3)CC2)cc1
• InChI: InChI=1S/C39H47F6N9O4S/c1-47-35(56)10-9-32(24-55)50-30-7-5-27(6-8-30)28-11-15-53(16-12-28)23-26-3-2-4-33(19-26)59(57,58)54-17-13-31(14-18-54)51-37-49-22-34(39(43,44)45)36(52-37)29(20-46)21-48-25-38(40,41)42/h2-8,19-22,24,28,31-32,50H,9-18,23,25,46H2,1H3,(H,47,56)(H,49,51,52)/b29-20+,48-21+
• InChIKey: ADATZBHXAMKRCP-CSDSUIFTSA-N
• XLogP: 5.58
• TPSA: 175.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.92
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide (CID 170639534) is 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(C2CCN(Cc3cccc(S(=O)(=O)N4CCC(Nc5ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(F)(F)F)n5)CC4)c3)CC2)cc1.

What is the InChIKey of 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

The InChIKey is ADATZBHXAMKRCP-CSDSUIFTSA-N. The full InChI is InChI=1S/C39H47F6N9O4S/c1-47-35(56)10-9-32(24-55)50-30-7-5-27(6-8-30)28-11-15-53(16-12-28)23-26-3-2-4-33(19-26)59(57,58)54-17-13-31(14-18-54)51-37-49-22-34(39(43,44)45)36(52-37)29(20-46)21-48-25-38(40,41)42/h2-8,19-22,24,28,31-32,50H,9-18,23,25,46H2,1H3,(H,47,56)(H,49,51,52)/b29-20+,48-21+.

What are the key properties of 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide?

4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 851.92 g/mol, XLogP of 5.58, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170639534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).