5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one

C22H28F6N6O3 — CID 154826239

About 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826239) has the molecular formula C22H28F6N6O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826239
• Molecular Formula: C22H28F6N6O3
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
• SMILES: O=C1NNCC(NC[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F
• InChI: InChI=1S/C22H28F6N6O3/c23-21(24,25)13-1-4-17(30-10-13)33-5-7-34(8-6-33)18(35)9-14-2-3-15(37-14)11-29-16-12-31-32-20(36)19(16)22(26,27)28/h1,4,10,14-16,19,29,31H,2-3,5-9,11-12H2,(H,32,36)/t14-,15-,16?,19?/m0/s1
• InChIKey: LVUXPGZZBDQZHP-RXDZZFBJSA-N
• XLogP: 1.46
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one (CID 154826239) is 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(NC[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)O2)C1C(F)(F)F.

What is the InChIKey of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is LVUXPGZZBDQZHP-RXDZZFBJSA-N. The full InChI is InChI=1S/C22H28F6N6O3/c23-21(24,25)13-1-4-17(30-10-13)33-5-7-34(8-6-33)18(35)9-14-2-3-15(37-14)11-29-16-12-31-32-20(36)19(16)22(26,27)28/h1,4,10,14-16,19,29,31H,2-3,5-9,11-12H2,(H,32,36)/t14-,15-,16?,19?/m0/s1.

What are the key properties of 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one?

5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 538.49 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).