N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C22H23F3N4O5S — CID 90684391

About N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 90684391) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 90684391
• Molecular Formula: C22H23F3N4O5S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3
• InChIKey: WFHJESWCVOQIPR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 90684391) is N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c(=O)c1=O.

What is the InChIKey of N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is WFHJESWCVOQIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3.

What are the key properties of N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 512.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dioxo-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 90684391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).