N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine

C25H27F3N4O2S — CID 143457442

About N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine

N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine (PubChem CID 143457442) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine
• PubChem CID: 143457442
• Molecular Formula: C25H27F3N4O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine
• SMILES: C=C/C(=C\C=C(/C)Nc1ncc(/C=C/c2cccc(C(F)(F)F)c2)cn1)S(=O)(=O)C1CCNCC1
• InChI: InChI=1S/C25H27F3N4O2S/c1-3-22(35(33,34)23-11-13-29-14-12-23)10-7-18(2)32-24-30-16-20(17-31-24)9-8-19-5-4-6-21(15-19)25(26,27)28/h3-10,15-17,23,29H,1,11-14H2,2H3,(H,30,31,32)/b9-8+,18-7+,22-10+
• InChIKey: DXBNSDJZIBBFNI-SRBCJCCHSA-N
• XLogP: 5.22
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine?

The IUPAC name of N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine (CID 143457442) is N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine.

What is the SMILES notation for N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine?

The canonical SMILES for N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine is C=C/C(=C\C=C(/C)Nc1ncc(/C=C/c2cccc(C(F)(F)F)c2)cn1)S(=O)(=O)C1CCNCC1.

What is the InChIKey of N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine?

The InChIKey is DXBNSDJZIBBFNI-SRBCJCCHSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-3-22(35(33,34)23-11-13-29-14-12-23)10-7-18(2)32-24-30-16-20(17-31-24)9-8-19-5-4-6-21(15-19)25(26,27)28/h3-10,15-17,23,29H,1,11-14H2,2H3,(H,30,31,32)/b9-8+,18-7+,22-10+.

What are the key properties of N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine?

N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine has a molecular weight of 504.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-5-piperidin-4-ylsulfonylhepta-2,4,6-trien-2-yl]-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 143457442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).