azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C11H18F3N3O3 — CID 121209532

IUPACazetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O.C2HF3O2/c1-11-2-4-12(5-3-11)9(13)8-6-10-7-8;3-2(4,5)1(6)7/h8,10H,2-7H2,1H3;(H,6,7)
InChIKeyICTUDTNFCFYPFA-UHFFFAOYSA-N
MW297.28 g/mol
LogP-0.39
Rot. Bonds1

About azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 121209532) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameazetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID121209532
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Nameazetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)C2CNC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17N3O.C2HF3O2/c1-11-2-4-12(5-3-11)9(13)8-6-10-7-8;3-2(4,5)1(6)7/h8,10H,2-7H2,1H3;(H,6,7)
InChIKeyICTUDTNFCFYPFA-UHFFFAOYSA-N
XLogP-0.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 94915356
azetidin-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 50951587
cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855
ethane;(4-methylpiperazin-1-yl)-piperidin-4-ylmethanone
CID 176554643
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
azetidin-3-yl-(3-methylazetidin-1-yl)methanone
CID 164653902
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119293377
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 114908583
[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 129349020
azetidin-3-yl-[(3S)-3-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 129495393
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 121209532) is azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)C2CNC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ICTUDTNFCFYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.C2HF3O2/c1-11-2-4-12(5-3-11)9(13)8-6-10-7-8;3-2(4,5)1(6)7/h8,10H,2-7H2,1H3;(H,6,7).
What are the key properties of azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 297.28 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-(4-methylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121209532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).