N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C25H33F3N2O2 — CID 24946498

IUPACN-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H33F3N2O2/c1-29-15-14-24(32-23-12-8-21(9-13-23)25(26,27)28)20-6-10-22(11-7-20)31-19-5-18-30-16-3-2-4-17-30/h6-13,24,29H,2-5,14-19H2,1H3
InChIKeyWDUXJQPPTKXBSR-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.69
Rot. Bonds11

About N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 24946498) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID24946498
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC NameN-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C25H33F3N2O2/c1-29-15-14-24(32-23-12-8-21(9-13-23)25(26,27)28)20-6-10-22(11-7-20)31-19-5-18-30-16-3-2-4-17-30/h6-13,24,29H,2-5,14-19H2,1H3
InChIKeyWDUXJQPPTKXBSR-UHFFFAOYSA-N
XLogP5.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.69
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

N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
3-(4-methoxyphenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69239017
N,N-dimethyl-3-phenyl-3-[4-(3-piperidin-1-ylpropoxy)phenoxy]propan-1-amine
CID 24948507
(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 57369117
3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 69241814
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
3-(6-methoxynaphthalen-2-yl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 159228228
1-[3-[4-(1-phenoxybut-3-enyl)phenoxy]propyl]piperidine
CID 69241480
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 24946498) is N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is WDUXJQPPTKXBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2/c1-29-15-14-24(32-23-12-8-21(9-13-23)25(26,27)28)20-6-10-22(11-7-20)31-19-5-18-30-16-3-2-4-17-30/h6-13,24,29H,2-5,14-19H2,1H3.
What are the key properties of N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 450.55 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 24946498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).