ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate

C14H17F3N4O3S — CID 46518634

IUPACethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O3S/c1-2-24-13(23)21-7-5-20(6-8-21)11(22)9-25-12-18-4-3-10(19-12)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyOADVTCHHWMIBSN-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.89
Rot. Bonds4

About ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 46518634) has the molecular formula C14H17F3N4O3S and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID46518634
Molecular FormulaC14H17F3N4O3S
Molecular Weight378.38 g/mol
Exact Mass378.10
IUPAC Nameethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O3S/c1-2-24-13(23)21-7-5-20(6-8-21)11(22)9-25-12-18-4-3-10(19-12)14(15,16)17/h3-4H,2,5-9H2,1H3
InChIKeyOADVTCHHWMIBSN-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[(pyrimidin-2-ylthio)acetyl]piperazine-1-carboxylate
CID 3243036
Ethyl 1-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 4518220
2-[2-Oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]ethyl]sulfanylacetic acid
CID 2810828
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
Tert-butyl 4-[4-(trifluoromethyl)pyrimidin-2-YL]piperazine-1-carboxylate
CID 53418181
[2-(Methylamino)-2-oxoethyl] 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 69363409
[2-(Ethylamino)-2-oxoethyl] 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 69365790
1-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 133285377
2,2,3,3,3-Pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 142164714
2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040533
2-[2-Oxo-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethyl]sulfanylacetate
CID 7176606
N-(methylcarbamoyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 46518634) is ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is OADVTCHHWMIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3S/c1-2-24-13(23)21-7-5-20(6-8-21)11(22)9-25-12-18-4-3-10(19-12)14(15,16)17/h3-4H,2,5-9H2,1H3.
What are the key properties of ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46518634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).