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

C19H28ClF3N2O2 — CID 119664312

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C19H27F3N2O2.ClH/c1-14(16-5-2-3-6-17(16)19(20,21)22)13-18(25)24-10-7-15(8-11-24)26-12-4-9-23;/h2-3,5-6,14-15H,4,7-13,23H2,1H3;1H
InChIKeyVDLOUNJMQUOONA-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.98
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (PubChem CID 119664312) has the molecular formula C19H28ClF3N2O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
PubChem CID119664312
Molecular FormulaC19H28ClF3N2O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C19H27F3N2O2.ClH/c1-14(16-5-2-3-6-17(16)19(20,21)22)13-18(25)24-10-7-15(8-11-24)26-12-4-9-23;/h2-3,5-6,14-15H,4,7-13,23H2,1H3;1H
InChIKeyVDLOUNJMQUOONA-UHFFFAOYSA-N
XLogP3.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119664692
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119661795
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
3-[1-[2-(trifluoromethyl)phenyl]piperidin-4-yl]oxypropan-1-amine
CID 79737048
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-cyclohexylbutan-1-one
CID 119664240

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (CID 119664312) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is CC(CC(=O)N1CCC(OCCCN)CC1)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The InChIKey is VDLOUNJMQUOONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2.ClH/c1-14(16-5-2-3-6-17(16)19(20,21)22)13-18(25)24-10-7-15(8-11-24)26-12-4-9-23;/h2-3,5-6,14-15H,4,7-13,23H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 119664312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).