1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one

C20H18F3N5O2S — CID 110239053

IUPAC1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCC(c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)16-10-14(15-5-2-9-31-15)25-18(26-16)13-4-1-7-27(11-13)17(29)12-28-8-3-6-24-19(28)30/h2-3,5-6,8-10,13H,1,4,7,11-12H2
InChIKeyHYVBNFSEEQOANA-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.19
Rot. Bonds4

About 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one

1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one (PubChem CID 110239053) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
PubChem CID110239053
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CCCC(c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)16-10-14(15-5-2-9-31-15)25-18(26-16)13-4-1-7-27(11-13)17(29)12-28-8-3-6-24-19(28)30/h2-3,5-6,8-10,13H,1,4,7,11-12H2
InChIKeyHYVBNFSEEQOANA-UHFFFAOYSA-N
XLogP3.19
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 92581730
2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110239052
(2-methylpyrazol-3-yl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92566235
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92589047
(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92563351
1-[2-[3-(6-methylpyrazin-2-yl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 127246140
1-[2-oxo-2-[(3S)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
CID 97273855
1-[2-oxo-2-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
CID 97210136
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136681799
1-[2-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 95403136
2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881533
1-[2-[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 124956590

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one (CID 110239053) is 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CCCC(c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one?
The InChIKey is HYVBNFSEEQOANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)16-10-14(15-5-2-9-31-15)25-18(26-16)13-4-1-7-27(11-13)17(29)12-28-8-3-6-24-19(28)30/h2-3,5-6,8-10,13H,1,4,7,11-12H2.
What are the key properties of 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one?
1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one has a molecular weight of 449.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one is sourced from PubChem (CID 110239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).