4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one

C23H24ClF3N4O3S — CID 90814960

About 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one

4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one (PubChem CID 90814960) has the molecular formula C23H24ClF3N4O3S and a molecular weight of 528.98 g/mol. Its IUPAC name is 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one.

Molecular Properties

• Compound Name: 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
• PubChem CID: 90814960
• Molecular Formula: C23H24ClF3N4O3S
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.12
• IUPAC Name: 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
• SMILES: CC(C)N1C(=O)/C(=N\C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(c2ccccc2)S1(=O)=O
• InChI: InChI=1S/C23H24ClF3N4O3S/c1-14(2)31-22(32)19(20(35(31,33)34)15-6-4-3-5-7-15)29-17-8-10-30(11-9-17)21-18(24)12-16(13-28-21)23(25,26)27/h3-7,12-14,17,20H,8-11H2,1-2H3/b29-19-
• InChIKey: RONCFMWPBFXBSQ-CEUNXORHSA-N
• XLogP: 4.49
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?

The IUPAC name of 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one (CID 90814960) is 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one.

What is the SMILES notation for 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?

The canonical SMILES for 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one is CC(C)N1C(=O)/C(=N\C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(c2ccccc2)S1(=O)=O.

What is the InChIKey of 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?

The InChIKey is RONCFMWPBFXBSQ-CEUNXORHSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S/c1-14(2)31-22(32)19(20(35(31,33)34)15-6-4-3-5-7-15)29-17-8-10-30(11-9-17)21-18(24)12-16(13-28-21)23(25,26)27/h3-7,12-14,17,20H,8-11H2,1-2H3/b29-19-.

What are the key properties of 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one?

4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one has a molecular weight of 528.98 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imino-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one is sourced from PubChem (CID 90814960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).