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

C27H37F3N2O3S — CID 69238997

IUPACN,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCC(Sc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N2OS.C2HF3O2/c1-26(2)20-16-25(29-24-10-5-3-6-11-24)22-12-14-23(15-13-22)28-21-9-19-27-17-7-4-8-18-27;3-2(4,5)1(6)7/h3,5-6,10-15,25H,4,7-9,16-21H2,1-2H3;(H,6,7)
InChIKeyKSANYLNJLCHKKS-UHFFFAOYSA-N
MW526.67 g/mol
LogP6.36
Rot. Bonds11

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

N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 69238997) has the molecular formula C27H37F3N2O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID69238997
Molecular FormulaC27H37F3N2O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC NameN,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCC(Sc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N2OS.C2HF3O2/c1-26(2)20-16-25(29-24-10-5-3-6-11-24)22-12-14-23(15-13-22)28-21-9-19-27-17-7-4-8-18-27;3-2(4,5)1(6)7/h3,5-6,10-15,25H,4,7-9,16-21H2,1-2H3;(H,6,7)
InChIKeyKSANYLNJLCHKKS-UHFFFAOYSA-N
XLogP6.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 69238997) is N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is CN(C)CCC(Sc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KSANYLNJLCHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2OS.C2HF3O2/c1-26(2)20-16-25(29-24-10-5-3-6-11-24)22-12-14-23(15-13-22)28-21-9-19-27-17-7-4-8-18-27;3-2(4,5)1(6)7/h3,5-6,10-15,25H,4,7-9,16-21H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 526.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenylsulfanyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).