2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide

C23H27F4N5O2S2 — CID 176963581

About 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide

2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide (PubChem CID 176963581) has the molecular formula C23H27F4N5O2S2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide
• PubChem CID: 176963581
• Molecular Formula: C23H27F4N5O2S2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide
• SMILES: C=C(C)S/C(=C(\C)Oc1ccc(NS(=O)CC(F)(F)F)cc1F)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C23H27F4N5O2S2/c1-14(2)35-21(19-8-10-29-22(31-19)30-17-5-4-9-28-12-17)15(3)34-20-7-6-16(11-18(20)24)32-36(33)13-23(25,26)27/h6-8,10-11,17,28,32H,1,4-5,9,12-13H2,2-3H3,(H,29,30,31)/b21-15+
• InChIKey: JUBYWVCDJLLILC-RCCKNPSSSA-N
• XLogP: 5.45
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide (CID 176963581) is 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide is C=C(C)S/C(=C(\C)Oc1ccc(NS(=O)CC(F)(F)F)cc1F)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide?

The InChIKey is JUBYWVCDJLLILC-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H27F4N5O2S2/c1-14(2)35-21(19-8-10-29-22(31-19)30-17-5-4-9-28-12-17)15(3)34-20-7-6-16(11-18(20)24)32-36(33)13-23(25,26)27/h6-8,10-11,17,28,32H,1,4-5,9,12-13H2,2-3H3,(H,29,30,31)/b21-15+.

What are the key properties of 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide?

2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide has a molecular weight of 545.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-fluoro-4-[(E)-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]ethanesulfinamide is sourced from PubChem (CID 176963581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).