3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

C25H29F6N3O3 — CID 129198203

About 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 129198203) has the molecular formula C25H29F6N3O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
• PubChem CID: 129198203
• Molecular Formula: C25H29F6N3O3
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
• SMILES: CC(C)(O)C1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1
• InChI: InChI=1S/C25H29F6N3O3/c1-23(2,37)17-9-12-33(13-10-17)22(36)15-34-20(4-3-11-24(26,27)28)32-19(14-21(34)35)16-5-7-18(8-6-16)25(29,30)31/h5-8,14,17,37H,3-4,9-13,15H2,1-2H3
• InChIKey: XDFZSHYBHLVBPC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?

The IUPAC name of 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 129198203) is 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?

The canonical SMILES for 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is CC(C)(O)C1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1.

What is the InChIKey of 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?

The InChIKey is XDFZSHYBHLVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O3/c1-23(2,37)17-9-12-33(13-10-17)22(36)15-34-20(4-3-11-24(26,27)28)32-19(14-21(34)35)16-5-7-18(8-6-16)25(29,30)31/h5-8,14,17,37H,3-4,9-13,15H2,1-2H3.

What are the key properties of 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?

3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 533.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 129198203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).