N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide

C13H22F3N3O2 — CID 120812921

IUPACN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-5-3-17-4-6-19)8-18-12(20)10-2-1-7-21-9-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyNHXACSPPZUBJQJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.37
Rot. Bonds4

About N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide (PubChem CID 120812921) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
PubChem CID120812921
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-5-3-17-4-6-19)8-18-12(20)10-2-1-7-21-9-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyNHXACSPPZUBJQJ-UHFFFAOYSA-N
XLogP0.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide (CID 120812921) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCOC1.
What is the InChIKey of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The InChIKey is NHXACSPPZUBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-5-3-17-4-6-19)8-18-12(20)10-2-1-7-21-9-10/h10-11,17H,1-9H2,(H,18,20).
What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide is sourced from PubChem (CID 120812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).