ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C15H18F3N3O4S — CID 146025458

IUPACethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C15H18F3N3O4S/c1-2-25-13(24)9-4-3-5-21(7-9)12(23)8-26-14-19-10(15(16,17)18)6-11(22)20-14/h6,9H,2-5,7-8H2,1H3,(H,19,20,22)
InChIKeyHGYDFHJERHNMES-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.68
Rot. Bonds5

About ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 146025458) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
PubChem CID146025458
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Nameethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C15H18F3N3O4S/c1-2-25-13(24)9-4-3-5-21(7-9)12(23)8-26-14-19-10(15(16,17)18)6-11(22)20-14/h6,9H,2-5,7-8H2,1H3,(H,19,20,22)
InChIKeyHGYDFHJERHNMES-UHFFFAOYSA-N
XLogP1.68
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 2518929
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CID 2518932
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CID 42739013
CID 42739013
CID 42739149
CID 42739149
CID 42739330
CID 42739330
CID 42739418
CID 42739418
CID 42739442
CID 42739442
CID 135780491
CID 135780491
CID 135780492
CID 135780492
CID 135794515
CID 135794515
CID 135794516
CID 135794516
CID 136782662
CID 136782662

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 146025458) is ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C1.
What is the InChIKey of ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
The InChIKey is HGYDFHJERHNMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-2-25-13(24)9-4-3-5-21(7-9)12(23)8-26-14-19-10(15(16,17)18)6-11(22)20-14/h6,9H,2-5,7-8H2,1H3,(H,19,20,22).
What are the key properties of ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 146025458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).