1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride

C17H24ClF3N2O3 — CID 119379360

IUPAC1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
SMILESCOc1cc(CCC(=O)N2CCCC(N)C2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-24-15-9-12(4-6-14(15)25-11-17(18,19)20)5-7-16(23)22-8-2-3-13(21)10-22;/h4,6,9,13H,2-3,5,7-8,10-11,21H2,1H3;1H
InChIKeyCZZGKRCYYPOYEA-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.94
Rot. Bonds6

About 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride

1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride (PubChem CID 119379360) has the molecular formula C17H24ClF3N2O3 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
PubChem CID119379360
Molecular FormulaC17H24ClF3N2O3
Molecular Weight396.84 g/mol
Exact Mass396.14
IUPAC Name1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
SMILESCOc1cc(CCC(=O)N2CCCC(N)C2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C17H23F3N2O3.ClH/c1-24-15-9-12(4-6-14(15)25-11-17(18,19)20)5-7-16(23)22-8-2-3-13(21)10-22;/h4,6,9,13H,2-3,5,7-8,10-11,21H2,1H3;1H
InChIKeyCZZGKRCYYPOYEA-UHFFFAOYSA-N
XLogP2.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride with MolForge

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Related Compounds

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396765
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119377861
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 120659217
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
methyl (3S)-3-fluoro-1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 95784977
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride (CID 119379360) is 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride is COc1cc(CCC(=O)N2CCCC(N)C2)ccc1OCC(F)(F)F.Cl.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride?
The InChIKey is CZZGKRCYYPOYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3.ClH/c1-24-15-9-12(4-6-14(15)25-11-17(18,19)20)5-7-16(23)22-8-2-3-13(21)10-22;/h4,6,9,13H,2-3,5,7-8,10-11,21H2,1H3;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride?
1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 119379360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).