3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C27H34F3N7O2 — CID 130201548

About 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201548) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 130201548
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• SMILES: CC(=O)N1CCN(c2ncc(N3CC4(CCC(c5ccccc5)(N(C)C)CC4)NC3=O)c(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C27H34F3N7O2/c1-19(38)35-13-15-36(16-14-35)23-31-17-21(22(32-23)27(28,29)30)37-18-25(33-24(37)39)9-11-26(12-10-25,34(2)3)20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3,(H,33,39)
• InChIKey: KWFOZARXBKURDF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201548) is 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CC(=O)N1CCN(c2ncc(N3CC4(CCC(c5ccccc5)(N(C)C)CC4)NC3=O)c(C(F)(F)F)n2)CC1.

What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is KWFOZARXBKURDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-19(38)35-13-15-36(16-14-35)23-31-17-21(22(32-23)27(28,29)30)37-18-25(33-24(37)39)9-11-26(12-10-25,34(2)3)20-7-5-4-6-8-20/h4-8,17H,9-16,18H2,1-3H3,(H,33,39).

What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 545.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).