6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one

C25H21F3N6O4 — CID 172796846

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one (PubChem CID 172796846) has the molecular formula C25H21F3N6O4 and a molecular weight of 526.48 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
• PubChem CID: 172796846
• Molecular Formula: C25H21F3N6O4
• Molecular Weight: 526.48 g/mol
• Exact Mass: 526.16
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one
• SMILES: CC1(C)Oc2cc(Nc3ncc(-c4nnc(C(F)(F)F)o4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
• InChI: InChI=1S/C25H21F3N6O4/c1-24(2)19(36)15-9-8-14(10-18(15)38-24)30-23-29-11-16(21-33-34-22(37-21)25(26,27)28)20(32-23)31-17(12-35)13-6-4-3-5-7-13/h3-11,17,35H,12H2,1-2H3,(H2,29,30,31,32)/t17-/m1/s1
• InChIKey: QHYGYHZPMGYQLD-QGZVFWFLSA-N
• XLogP: 4.79
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one?

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one (CID 172796846) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one.

What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one?

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one is CC1(C)Oc2cc(Nc3ncc(-c4nnc(C(F)(F)F)o4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O.

What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one?

The InChIKey is QHYGYHZPMGYQLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21F3N6O4/c1-24(2)19(36)15-9-8-14(10-18(15)38-24)30-23-29-11-16(21-33-34-22(37-21)25(26,27)28)20(32-23)31-17(12-35)13-6-4-3-5-7-13/h3-11,17,35H,12H2,1-2H3,(H2,29,30,31,32)/t17-/m1/s1.

What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one?

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one has a molecular weight of 526.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2,2-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 172796846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).