ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C20H21F6N5O4 — CID 175528553

About ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 175528553) has the molecular formula C20H21F6N5O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 175528553
• Molecular Formula: C20H21F6N5O4
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.15
• IUPAC Name: ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1(COC)c1c[nH]c(=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H21F6N5O4/c1-3-35-17(33)31-5-4-30(16-28-8-13(9-29-16)19(21,22)23)10-18(31,11-34-2)12-6-14(20(24,25)26)15(32)27-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,27,32)
• InChIKey: RWAJNIDFKIWARA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 175528553) is ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1(COC)c1c[nH]c(=O)c(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is RWAJNIDFKIWARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N5O4/c1-3-35-17(33)31-5-4-30(16-28-8-13(9-29-16)19(21,22)23)10-18(31,11-34-2)12-6-14(20(24,25)26)15(32)27-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,27,32).

What are the key properties of ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?

ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 509.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(methoxymethyl)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175528553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).