2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

C12H22F3N3O2 — CID 81088625

IUPAC2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-20-8-2-3-10(16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyOKCNDTHBGNFDJY-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.45
Rot. Bonds6

About 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (PubChem CID 81088625) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
PubChem CID81088625
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-20-8-2-3-10(16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyOKCNDTHBGNFDJY-UHFFFAOYSA-N
XLogP0.45
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
methyl 2-[4-(2-amino-5-methoxypentanoyl)piperazin-1-yl]acetate
CID 81088055
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-amino-5-methoxy-1-morpholin-4-ylpentan-1-one
CID 81082290
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
2-amino-1-(4-tert-butylpiperidin-1-yl)-5-methoxypentan-1-one
CID 81089188
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one
CID 81089424
methyl 2-amino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 55141166

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (CID 81088625) is 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is COCCCC(N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is OKCNDTHBGNFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-20-8-2-3-10(16)11(19)18-6-4-17(5-7-18)9-12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 297.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 81088625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).