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

C13H22F3N3O2 — CID 120811383

IUPACN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCCO1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-6-4-17-5-7-19)9-18-12(20)10-3-1-2-8-21-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyPCUSBOQWEJNWPQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.51
Rot. Bonds4

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

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide (PubChem CID 120811383) 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-2-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide
PubChem CID120811383
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCCO1
InChIInChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-6-4-17-5-7-19)9-18-12(20)10-3-1-2-8-21-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyPCUSBOQWEJNWPQ-UHFFFAOYSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclobutanecarboxamide;hydrochloride
CID 120813116
5-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxolane-2-carboxamide
CID 120810657
2,2,3,3-tetramethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclopropane-1-carboxamide;hydrochloride
CID 120812498
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
1-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)piperidine-4-carboxamide
CID 120812289
2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 120812341
1-cyclopentyl-5-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 120813021
2-acetamido-2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813791
1-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)piperidine-3-carboxamide;hydrochloride
CID 120812924
N-(3,3-difluoro-2-hydroxypropyl)oxane-2-carboxamide
CID 103822648
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclohexane-1-carboxamide
CID 120811457
3-methylsulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120813821

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide (CID 120811383) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)C1CCCCO1.
What is the InChIKey of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide?
The InChIKey is PCUSBOQWEJNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c14-13(15,16)11(19-6-4-17-5-7-19)9-18-12(20)10-3-1-2-8-21-10/h10-11,17H,1-9H2,(H,18,20).
What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide?
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 0.51, 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-2-carboxamide is sourced from PubChem (CID 120811383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).