1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine

C19H21ClF3N3S — CID 2822425

IUPAC1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine
SMILESFC(F)(F)c1ccc(SCCCN2CCN(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C19H21ClF3N3S/c20-16-3-1-4-17(13-16)26-10-8-25(9-11-26)7-2-12-27-18-6-5-15(14-24-18)19(21,22)23/h1,3-6,13-14H,2,7-12H2
InChIKeyBIFJYLKRBXGSMK-UHFFFAOYSA-N
MW415.91 g/mol
LogP5.06
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine

1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine (PubChem CID 2822425) has the molecular formula C19H21ClF3N3S and a molecular weight of 415.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine
PubChem CID2822425
Molecular FormulaC19H21ClF3N3S
Molecular Weight415.91 g/mol
Exact Mass415.11
IUPAC Name1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine
SMILESFC(F)(F)c1ccc(SCCCN2CCN(c3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C19H21ClF3N3S/c20-16-3-1-4-17(13-16)26-10-8-25(9-11-26)7-2-12-27-18-6-5-15(14-24-18)19(21,22)23/h1,3-6,13-14H,2,7-12H2
InChIKeyBIFJYLKRBXGSMK-UHFFFAOYSA-N
XLogP5.06
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine 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 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine (CID 2822425) is 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine is FC(F)(F)c1ccc(SCCCN2CCN(c3cccc(Cl)c3)CC2)nc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine?
The InChIKey is BIFJYLKRBXGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3S/c20-16-3-1-4-17(13-16)26-10-8-25(9-11-26)7-2-12-27-18-6-5-15(14-24-18)19(21,22)23/h1,3-6,13-14H,2,7-12H2.
What are the key properties of 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine?
1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine has a molecular weight of 415.91 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]piperazine is sourced from PubChem (CID 2822425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).