5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one

C18H18F6N6O2 — CID 167442875

IUPAC5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCNc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F6N6O2/c19-17(20,21)11-8-27-16(28-9-11)30-5-3-29(4-6-30)14(31)1-2-25-12-7-13(18(22,23)24)15(32)26-10-12/h7-10,25H,1-6H2,(H,26,32)
InChIKeyXFVSGOTVQIYTSJ-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.35
Rot. Bonds5

About 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 167442875) has the molecular formula C18H18F6N6O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID167442875
Molecular FormulaC18H18F6N6O2
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCNc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F6N6O2/c19-17(20,21)11-8-27-16(28-9-11)30-5-3-29(4-6-30)14(31)1-2-25-12-7-13(18(22,23)24)15(32)26-10-12/h7-10,25H,1-6H2,(H,26,32)
InChIKeyXFVSGOTVQIYTSJ-UHFFFAOYSA-N
XLogP2.35
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 167442875) is 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one is O=C(CCNc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is XFVSGOTVQIYTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N6O2/c19-17(20,21)11-8-27-16(28-9-11)30-5-3-29(4-6-30)14(31)1-2-25-12-7-13(18(22,23)24)15(32)26-10-12/h7-10,25H,1-6H2,(H,26,32).
What are the key properties of 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 464.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 167442875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).