1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate

C18H20F3N5O3 — CID 167442867

IUPAC1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20F3N5O3/c1-12(9-13-10-14(18(19,20)21)15(27)24-11-13)29-17(28)26-7-5-25(6-8-26)16-22-3-2-4-23-16/h2-4,10-12H,5-9H2,1H3,(H,24,27)
InChIKeyFSXJGCPICCYFRF-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.07
Rot. Bonds4

About 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate

1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate (PubChem CID 167442867) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate
PubChem CID167442867
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20F3N5O3/c1-12(9-13-10-14(18(19,20)21)15(27)24-11-13)29-17(28)26-7-5-25(6-8-26)16-22-3-2-4-23-16/h2-4,10-12H,5-9H2,1H3,(H,24,27)
InChIKeyFSXJGCPICCYFRF-UHFFFAOYSA-N
XLogP2.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate?
The IUPAC name of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate (CID 167442867) is 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate is CC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate?
The InChIKey is FSXJGCPICCYFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-12(9-13-10-14(18(19,20)21)15(27)24-11-13)29-17(28)26-7-5-25(6-8-26)16-22-3-2-4-23-16/h2-4,10-12H,5-9H2,1H3,(H,24,27).
What are the key properties of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate?
1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 167442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).