6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde

C22H24F3N3O2S — CID 135160193

About 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde

6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde (PubChem CID 135160193) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde
• PubChem CID: 135160193
• Molecular Formula: C22H24F3N3O2S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.15
• IUPAC Name: 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde
• SMILES: CC1CN(c2ccc(C(F)(F)F)cn2)CC(C)N1S(=O)c1ccc2c(c1)C(C=O)CC2
• InChI: InChI=1S/C22H24F3N3O2S/c1-14-11-27(21-8-6-18(10-26-21)22(23,24)25)12-15(2)28(14)31(30)19-7-5-16-3-4-17(13-29)20(16)9-19/h5-10,13-15,17H,3-4,11-12H2,1-2H3
• InChIKey: DCMDSHPXRLPJFD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde?

The IUPAC name of 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde (CID 135160193) is 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde.

What is the SMILES notation for 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde?

The canonical SMILES for 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde is CC1CN(c2ccc(C(F)(F)F)cn2)CC(C)N1S(=O)c1ccc2c(c1)C(C=O)CC2.

What is the InChIKey of 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde?

The InChIKey is DCMDSHPXRLPJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-14-11-27(21-8-6-18(10-26-21)22(23,24)25)12-15(2)28(14)31(30)19-7-5-16-3-4-17(13-29)20(16)9-19/h5-10,13-15,17H,3-4,11-12H2,1-2H3.

What are the key properties of 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde?

6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde has a molecular weight of 451.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinyl-2,3-dihydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 135160193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).