3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one

C25H29F4N5O2 — CID 130201193

About 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one

3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201193) has the molecular formula C25H29F4N5O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 130201193
• Molecular Formula: C25H29F4N5O2
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.23
• IUPAC Name: 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one
• SMILES: CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C3CC3)nc1OCC(F)(F)F)C(=O)N2
• InChI: InChI=1S/C25H29F4N5O2/c1-33(2)24(17-4-3-5-18(26)12-17)10-8-23(9-11-24)14-34(22(35)32-23)19-13-30-20(16-6-7-16)31-21(19)36-15-25(27,28)29/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,32,35)
• InChIKey: LKUOAODZHTXPQW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one (CID 130201193) is 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one.

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

The canonical SMILES for 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C3CC3)nc1OCC(F)(F)F)C(=O)N2.

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

The InChIKey is LKUOAODZHTXPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O2/c1-33(2)24(17-4-3-5-18(26)12-17)10-8-23(9-11-24)14-34(22(35)32-23)19-13-30-20(16-6-7-16)31-21(19)36-15-25(27,28)29/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,32,35).

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

3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 507.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-8-(dimethylamino)-8-(3-fluorophenyl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).