[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate

C14H22F3N3O3 — CID 153408585

IUPAC[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CN(C2CCNCC2)CCN1C1COC1)C(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c15-14(16,17)13(21)23-12-7-19(10-1-3-18-4-2-10)5-6-20(12)11-8-22-9-11/h10-12,18H,1-9H2
InChIKeyUKZRFLDMCUOTRO-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.19
Rot. Bonds3

About [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate

[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153408585) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID153408585
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Name[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CN(C2CCNCC2)CCN1C1COC1)C(F)(F)F
InChIInChI=1S/C14H22F3N3O3/c15-14(16,17)13(21)23-12-7-19(10-1-3-18-4-2-10)5-6-20(12)11-8-22-9-11/h10-12,18H,1-9H2
InChIKeyUKZRFLDMCUOTRO-UHFFFAOYSA-N
XLogP0.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-fluoropyrrolidin-1-yl]piperidine;2,2,2-trifluoroacetic acid
CID 68601866
(3aR,7aS)-5-piperidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 129494852
1-cyclobutylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87187795
(3S)-1-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162316129
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
methyl 1-piperidin-4-ylpiperidine-3-carboxylate
CID 44607682
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 145305613
(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 175793892
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
(3S)-1-piperidin-4-yl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 129320792
2-piperidin-4-ylethyl 2,2,2-trifluoroacetate
CID 159322408
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905

Frequently Asked Questions

What is the IUPAC name of [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate (CID 153408585) is [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1CN(C2CCNCC2)CCN1C1COC1)C(F)(F)F.
What is the InChIKey of [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is UKZRFLDMCUOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3/c15-14(16,17)13(21)23-12-7-19(10-1-3-18-4-2-10)5-6-20(12)11-8-22-9-11/h10-12,18H,1-9H2.
What are the key properties of [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate?
[1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 337.34 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxetan-3-yl)-4-piperidin-4-ylpiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153408585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).