5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one

C24H25F3N6O3 — CID 178013110

About 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one

5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one (PubChem CID 178013110) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one
• PubChem CID: 178013110
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one
• SMILES: O=C1CCC(O)CN1c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)cc1
• InChI: InChI=1S/C24H25F3N6O3/c25-24(26,27)20-12-28-23(31-22(20)15-11-29-33(13-15)18-7-9-36-10-8-18)30-16-1-3-17(4-2-16)32-14-19(34)5-6-21(32)35/h1-4,11-13,18-19,34H,5-10,14H2,(H,28,30,31)
• InChIKey: IZDVSHUMDMYNDA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one?

The IUPAC name of 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one (CID 178013110) is 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one.

What is the SMILES notation for 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one?

The canonical SMILES for 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one is O=C1CCC(O)CN1c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCOCC4)c3)n2)cc1.

What is the InChIKey of 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one?

The InChIKey is IZDVSHUMDMYNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c25-24(26,27)20-12-28-23(31-22(20)15-11-29-33(13-15)18-7-9-36-10-8-18)30-16-1-3-17(4-2-16)32-14-19(34)5-6-21(32)35/h1-4,11-13,18-19,34H,5-10,14H2,(H,28,30,31).

What are the key properties of 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one?

5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one has a molecular weight of 502.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-2-one is sourced from PubChem (CID 178013110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).