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

C18H19ClF3N5O3 — CID 167442772

IUPAC1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClF3N5O3/c1-11(6-12-7-14(18(20,21)22)15(28)23-8-12)30-17(29)27-4-2-26(3-5-27)16-24-9-13(19)10-25-16/h7-11H,2-6H2,1H3,(H,23,28)
InChIKeyMPIXWSZUNUCPCU-UHFFFAOYSA-N
MW445.83 g/mol
LogP2.73
Rot. Bonds4

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

1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442772) has the molecular formula C18H19ClF3N5O3 and a molecular weight of 445.83 g/mol. Its IUPAC name is 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442772
Molecular FormulaC18H19ClF3N5O3
Molecular Weight445.83 g/mol
Exact Mass445.11
IUPAC Name1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C18H19ClF3N5O3/c1-11(6-12-7-14(18(20,21)22)15(28)23-8-12)30-17(29)27-4-2-26(3-5-27)16-24-9-13(19)10-25-16/h7-11H,2-6H2,1H3,(H,23,28)
InChIKeyMPIXWSZUNUCPCU-UHFFFAOYSA-N
XLogP2.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 52.73
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-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate (CID 167442772) is 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate is CC(Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is MPIXWSZUNUCPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3/c1-11(6-12-7-14(18(20,21)22)15(28)23-8-12)30-17(29)27-4-2-26(3-5-27)16-24-9-13(19)10-25-16/h7-11H,2-6H2,1H3,(H,23,28).
What are the key properties of 1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate?
1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl 4-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 445.83 g/mol, XLogP of 2.73, 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-(5-chloropyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).