1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

C18H26ClF3N2O3 — CID 119663869

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O3.ClH/c19-18(20,21)26-16-5-2-1-4-14(16)6-7-17(24)23-11-8-15(9-12-23)25-13-3-10-22;/h1-2,4-5,15H,3,6-13,22H2;1H
InChIKeyHSLQZGAWRVFCDB-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.30
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (PubChem CID 119663869) has the molecular formula C18H26ClF3N2O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
PubChem CID119663869
Molecular FormulaC18H26ClF3N2O3
Molecular Weight410.86 g/mol
Exact Mass410.16
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H25F3N2O3.ClH/c19-18(20,21)26-16-5-2-1-4-14(16)6-7-17(24)23-11-8-15(9-12-23)25-13-3-10-22;/h1-2,4-5,15H,3,6-13,22H2;1H
InChIKeyHSLQZGAWRVFCDB-UHFFFAOYSA-N
XLogP3.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.30
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

1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119545847
1-[4-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 119562922
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 119662769
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119662837
3-(2-aminophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]propan-1-one
CID 82015246
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119664692
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119661795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (CID 119663869) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is Cl.NCCCOC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The InChIKey is HSLQZGAWRVFCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3.ClH/c19-18(20,21)26-16-5-2-1-4-14(16)6-7-17(24)23-11-8-15(9-12-23)25-13-3-10-22;/h1-2,4-5,15H,3,6-13,22H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride has a molecular weight of 410.86 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 119663869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).