5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

C22H29F6N7O3 — CID 154826130

About 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826130) has the molecular formula C22H29F6N7O3 and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826130
• Molecular Formula: C22H29F6N7O3
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.22
• IUPAC Name: 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
• SMILES: O=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F
• InChI: InChI=1S/C22H29F6N7O3/c23-21(24,25)14-10-29-20(30-11-14)34-7-5-33(6-8-34)17(36)3-9-38-13-15-2-1-4-35(15)16-12-31-32-19(37)18(16)22(26,27)28/h10-11,15-16,18,31H,1-9,12-13H2,(H,32,37)/t15-,16?,18?/m0/s1
• InChIKey: XAWDIJAFIYSATQ-HJOIGYKYSA-N
• XLogP: 1.20
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826130) is 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F.

What is the InChIKey of 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is XAWDIJAFIYSATQ-HJOIGYKYSA-N. The full InChI is InChI=1S/C22H29F6N7O3/c23-21(24,25)14-10-29-20(30-11-14)34-7-5-33(6-8-34)17(36)3-9-38-13-15-2-1-4-35(15)16-12-31-32-19(37)18(16)22(26,27)28/h10-11,15-16,18,31H,1-9,12-13H2,(H,32,37)/t15-,16?,18?/m0/s1.

What are the key properties of 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?

5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 553.51 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).