2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde

C21H24F3N3O2S — CID 143144718

IUPAC2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde
SMILESCc1ccc(S(=O)N2CC(C)N(c3ccc(C(F)(F)F)cn3)CC2C)cc1CC=O
InChIInChI=1S/C21H24F3N3O2S/c1-14-4-6-19(10-17(14)8-9-28)30(29)27-13-15(2)26(12-16(27)3)20-7-5-18(11-25-20)21(22,23)24/h4-7,9-11,15-16H,8,12-13H2,1-3H3
InChIKeyHGISJSCYXASNLA-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.77
Rot. Bonds5

About 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde

2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde (PubChem CID 143144718) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde
PubChem CID143144718
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde
SMILESCc1ccc(S(=O)N2CC(C)N(c3ccc(C(F)(F)F)cn3)CC2C)cc1CC=O
InChIInChI=1S/C21H24F3N3O2S/c1-14-4-6-19(10-17(14)8-9-28)30(29)27-13-15(2)26(12-16(27)3)20-7-5-18(11-25-20)21(22,23)24/h4-7,9-11,15-16H,8,12-13H2,1-3H3
InChIKeyHGISJSCYXASNLA-UHFFFAOYSA-N
XLogP3.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde?
The IUPAC name of 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde (CID 143144718) is 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde.
What is the SMILES notation for 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde?
The canonical SMILES for 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde is Cc1ccc(S(=O)N2CC(C)N(c3ccc(C(F)(F)F)cn3)CC2C)cc1CC=O.
What is the InChIKey of 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde?
The InChIKey is HGISJSCYXASNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-14-4-6-19(10-17(14)8-9-28)30(29)27-13-15(2)26(12-16(27)3)20-7-5-18(11-25-20)21(22,23)24/h4-7,9-11,15-16H,8,12-13H2,1-3H3.
What are the key properties of 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde?
2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde has a molecular weight of 439.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2-methylphenyl]acetaldehyde is sourced from PubChem (CID 143144718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).