5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C₂₇H₂₅F₃N₆O₃S₂ — CID 154062354

About 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062354) has the molecular formula C₂₇H₂₅F₃N₆O₃S₂ and a molecular weight of 602.66 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062354
• Molecular Formula: C₂₇H₂₅F₃N₆O₃S₂
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.14
• IUPAC Name: 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(=O)c1ccc(-c2cc(C(F)(F)F)cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)s1
• InChI: InChI=1S/C27H25F3N6O3S2/c1-15(37)21-2-3-22(40-21)20-11-17(27(28,29)30)10-19(33-20)14-31-13-16-5-8-36(9-6-16)25-32-7-4-18(34-25)12-23-24(38)35-26(39)41-23/h2-4,7,10-12,16,31H,5-6,8-9,13-14H2,1H3,(H,35,38,39)
• InChIKey: PWHAPHIAAQBIBQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062354) is 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(=O)c1ccc(-c2cc(C(F)(F)F)cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)s1.

What is the InChIKey of 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is PWHAPHIAAQBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S2/c1-15(37)21-2-3-22(40-21)20-11-17(27(28,29)30)10-19(33-20)14-31-13-16-5-8-36(9-6-16)25-32-7-4-18(34-25)12-23-24(38)35-26(39)41-23/h2-4,7,10-12,16,31H,5-6,8-9,13-14H2,1H3,(H,35,38,39).

What are the key properties of 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 602.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-(5-acetylthiophen-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154062354 — identifiers, structure, computed properties (public domain)

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