ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate

C15H22F3N3O4 — CID 110344239

IUPACethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C15H22F3N3O4/c1-2-25-14(24)20-8-6-19(7-9-20)12(22)11-4-3-5-21(10-11)13(23)15(16,17)18/h11H,2-10H2,1H3
InChIKeyBWWRDUAHGZLURX-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.09
Rot. Bonds2

About ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 110344239) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID110344239
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC Nameethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C15H22F3N3O4/c1-2-25-14(24)20-8-6-19(7-9-20)12(22)11-4-3-5-21(10-11)13(23)15(16,17)18/h11H,2-10H2,1H3
InChIKeyBWWRDUAHGZLURX-UHFFFAOYSA-N
XLogP1.09
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 96588659
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
2-methylpentan-2-yl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216140
ethyl azacycloundecane-1-carboxylate
CID 67670496
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
ethyl (3S)-3-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 95788654
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
1-[3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 47984373
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 110344239) is ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(C(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BWWRDUAHGZLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O4/c1-2-25-14(24)20-8-6-19(7-9-20)12(22)11-4-3-5-21(10-11)13(23)15(16,17)18/h11H,2-10H2,1H3.
What are the key properties of ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,2,2-trifluoroacetyl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110344239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).