2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate

C22H26F3N5O3 — CID 167442746

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 167442746) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 167442746
• Molecular Formula: C22H26F3N5O3
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.20
• IUPAC Name: 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)[C@@H](C)CN1c1ncc(C2CC2)cn1
• InChI: InChI=1S/C22H26F3N5O3/c1-13-12-30(14(2)11-29(13)20-27-9-17(10-28-20)16-3-4-16)21(32)33-6-5-15-7-18(22(23,24)25)19(31)26-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3,(H,26,31)/t13-,14+/m1/s1
• InChIKey: RPRNDUUBZRTPEK-KGLIPLIRSA-N
• XLogP: 3.34
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 167442746) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCCc2c[nH]c(=O)c(C(F)(F)F)c2)[C@@H](C)CN1c1ncc(C2CC2)cn1.

What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is RPRNDUUBZRTPEK-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-12-30(14(2)11-29(13)20-27-9-17(10-28-20)16-3-4-16)21(32)33-6-5-15-7-18(22(23,24)25)19(31)26-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3,(H,26,31)/t13-,14+/m1/s1.

What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,5R)-4-(5-cyclopropylpyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167442746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).