1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate

C18H24F3N7O4 — CID 175531130

About 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate

1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate (PubChem CID 175531130) has the molecular formula C18H24F3N7O4 and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate.

Molecular Properties

• Compound Name: 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate
• PubChem CID: 175531130
• Molecular Formula: C18H24F3N7O4
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate
• SMILES: CC(CN1CCN(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O)OC(N)=O
• InChI: InChI=1S/C18H24F3N7O4/c1-12(32-15(22)30)10-27-6-7-28(17(27)31)11-14(29)25-2-4-26(5-3-25)16-23-8-13(9-24-16)18(19,20)21/h8-9,12H,2-7,10-11H2,1H3,(H2,22,30)
• InChIKey: DALQEXSMTXBFMU-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 125.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate?

The IUPAC name of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate (CID 175531130) is 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate.

What is the SMILES notation for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate?

The canonical SMILES for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate is CC(CN1CCN(CC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O)OC(N)=O.

What is the InChIKey of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate?

The InChIKey is DALQEXSMTXBFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O4/c1-12(32-15(22)30)10-27-6-7-28(17(27)31)11-14(29)25-2-4-26(5-3-25)16-23-8-13(9-24-16)18(19,20)21/h8-9,12H,2-7,10-11H2,1H3,(H2,22,30).

What are the key properties of 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate?

1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate has a molecular weight of 459.43 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate is sourced from PubChem (CID 175531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).