butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate

C28H25F3N6O6S — CID 90197322

About butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate

butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate (PubChem CID 90197322) has the molecular formula C28H25F3N6O6S and a molecular weight of 630.61 g/mol. Its IUPAC name is butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate
• PubChem CID: 90197322
• Molecular Formula: C28H25F3N6O6S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.15
• IUPAC Name: butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)c1cnn(-c2ccc(C#N)cc2)c1-c1c(C)n(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C28H25F3N6O6S/c1-4-5-13-43-26(39)34-44(41,42)22-16-33-37(20-11-9-18(15-32)10-12-20)24(22)23-17(2)36(27(40)35(3)25(23)38)21-8-6-7-19(14-21)28(29,30)31/h6-12,14,16H,4-5,13H2,1-3H3,(H,34,39)
• InChIKey: YNJQREPNLBKGPL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 158.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate?

The IUPAC name of butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate (CID 90197322) is butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate.

What is the SMILES notation for butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate?

The canonical SMILES for butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1cnn(-c2ccc(C#N)cc2)c1-c1c(C)n(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O.

What is the InChIKey of butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate?

The InChIKey is YNJQREPNLBKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O6S/c1-4-5-13-43-26(39)34-44(41,42)22-16-33-37(20-11-9-18(15-32)10-12-20)24(22)23-17(2)36(27(40)35(3)25(23)38)21-8-6-7-19(14-21)28(29,30)31/h6-12,14,16H,4-5,13H2,1-3H3,(H,34,39).

What are the key properties of butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate?

butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate has a molecular weight of 630.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate is sourced from PubChem (CID 90197322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).