3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid

C27H36ClF3N2O4 — CID 69241814

IUPAC3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCC(Oc1ccc(Cl)cc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN2O2.C2HF3O2/c1-27(2)19-15-25(30-24-13-9-22(26)10-14-24)21-7-11-23(12-8-21)29-20-6-18-28-16-4-3-5-17-28;3-2(4,5)1(6)7/h7-14,25H,3-6,15-20H2,1-2H3;(H,6,7)
InChIKeyNTBDHDWVSYTBHS-UHFFFAOYSA-N
MW545.04 g/mol
LogP6.30
Rot. Bonds11

About 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid

3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 69241814) has the molecular formula C27H36ClF3N2O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID69241814
Molecular FormulaC27H36ClF3N2O4
Molecular Weight545.04 g/mol
Exact Mass544.23
IUPAC Name3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCC(Oc1ccc(Cl)cc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN2O2.C2HF3O2/c1-27(2)19-15-25(30-24-13-9-22(26)10-14-24)21-7-11-23(12-8-21)29-20-6-18-28-16-4-3-5-17-28;3-2(4,5)1(6)7/h7-14,25H,3-6,15-20H2,1-2H3;(H,6,7)
InChIKeyNTBDHDWVSYTBHS-UHFFFAOYSA-N
XLogP6.30
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 69241814) is 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is CN(C)CCC(Oc1ccc(Cl)cc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NTBDHDWVSYTBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O2.C2HF3O2/c1-27(2)19-15-25(30-24-13-9-22(26)10-14-24)21-7-11-23(12-8-21)29-20-6-18-28-16-4-3-5-17-28;3-2(4,5)1(6)7/h7-14,25H,3-6,15-20H2,1-2H3;(H,6,7).
What are the key properties of 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 545.04 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-N,N-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69241814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).