5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one

C20H26ClF3N6O4 — CID 154826266

About 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826266) has the molecular formula C20H26ClF3N6O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826266
• Molecular Formula: C20H26ClF3N6O4
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
• SMILES: O=C1NNCC(OC[C@@H]2CC[C@H](CC(=O)N3CCN(c4ncc(Cl)cn4)CC3)O2)C1C(F)(F)F
• InChI: InChI=1S/C20H26ClF3N6O4/c21-12-8-25-19(26-9-12)30-5-3-29(4-6-30)16(31)7-13-1-2-14(34-13)11-33-15-10-27-28-18(32)17(15)20(22,23)24/h8-9,13-15,17,27H,1-7,10-11H2,(H,28,32)/t13-,14+,15?,17?/m1/s1
• InChIKey: JJBOOVJZNNNYMD-JFBXJRRNSA-N
• XLogP: 0.91
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one (CID 154826266) is 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(OC[C@@H]2CC[C@H](CC(=O)N3CCN(c4ncc(Cl)cn4)CC3)O2)C1C(F)(F)F.

What is the InChIKey of 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is JJBOOVJZNNNYMD-JFBXJRRNSA-N. The full InChI is InChI=1S/C20H26ClF3N6O4/c21-12-8-25-19(26-9-12)30-5-3-29(4-6-30)16(31)7-13-1-2-14(34-13)11-33-15-10-27-28-18(32)17(15)20(22,23)24/h8-9,13-15,17,27H,1-7,10-11H2,(H,28,32)/t13-,14+,15?,17?/m1/s1.

What are the key properties of 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one?

5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 506.91 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).