[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride

C19H26ClF3N2O2 — CID 119663068

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2CC2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N2O2.ClH/c20-19(21,22)14-4-1-3-13(11-14)16-12-17(16)18(25)24-8-5-15(6-9-24)26-10-2-7-23;/h1,3-4,11,15-17H,2,5-10,12,23H2;1H
InChIKeyLXTNXUXMSHKUCX-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.59
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride (PubChem CID 119663068) has the molecular formula C19H26ClF3N2O2 and a molecular weight of 406.88 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
PubChem CID119663068
Molecular FormulaC19H26ClF3N2O2
Molecular Weight406.88 g/mol
Exact Mass406.16
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2CC2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H25F3N2O2.ClH/c20-19(21,22)14-4-1-3-13(11-14)16-12-17(16)18(25)24-8-5-15(6-9-24)26-10-2-7-23;/h1,3-4,11,15-17H,2,5-10,12,23H2;1H
InChIKeyLXTNXUXMSHKUCX-UHFFFAOYSA-N
XLogP3.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,3-difluorophenyl)cyclopropyl]methanone
CID 119664731
[4-(methylamino)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119561835
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
[4-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119518806
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone
CID 119663551
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119664663
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
[(3R)-3-methoxypiperidin-1-yl]-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97212252
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 86937419
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 120741921
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 120996310

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride (CID 119663068) is [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)C2CC2c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride?
The InChIKey is LXTNXUXMSHKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2.ClH/c20-19(21,22)14-4-1-3-13(11-14)16-12-17(16)18(25)24-8-5-15(6-9-24)26-10-2-7-23;/h1,3-4,11,15-17H,2,5-10,12,23H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride has a molecular weight of 406.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride is sourced from PubChem (CID 119663068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).