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

C18H17F6N5O2 — CID 167442959

IUPAC5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)12-9-26-16(27-10-12)29-5-3-28(4-6-29)14(30)2-1-11-7-13(18(22,23)24)15(31)25-8-11/h7-10H,1-6H2,(H,25,31)
InChIKeyQYGKDMZEXQFJPG-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.48
Rot. Bonds4

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

5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 167442959) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is 5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID167442959
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F6N5O2/c19-17(20,21)12-9-26-16(27-10-12)29-5-3-28(4-6-29)14(30)2-1-11-7-13(18(22,23)24)15(31)25-8-11/h7-10H,1-6H2,(H,25,31)
InChIKeyQYGKDMZEXQFJPG-UHFFFAOYSA-N
XLogP2.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 167442959) is 5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-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]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one is O=C(CCc1c[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]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is QYGKDMZEXQFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c19-17(20,21)12-9-26-16(27-10-12)29-5-3-28(4-6-29)14(30)2-1-11-7-13(18(22,23)24)15(31)25-8-11/h7-10H,1-6H2,(H,25,31).
What are the key properties of 5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 449.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 167442959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).