3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C25H27F3N4O4S — CID 20795608

About 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20795608) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 20795608
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C(F)(F)F)C(=O)N(C3CCCCC3)C2=O)c1O
• InChI: InChI=1S/C25H27F3N4O4S/c1-31(2)22(34)15-10-6-11-16(20(15)33)29-18-19(30-21(25(26,27)28)17-12-7-13-37-17)24(36)32(23(18)35)14-8-4-3-5-9-14/h6-7,10-14,21,29-30,33H,3-5,8-9H2,1-2H3
• InChIKey: SYEKSGXNDWOQFQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20795608) is 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(NC(c3cccs3)C(F)(F)F)C(=O)N(C3CCCCC3)C2=O)c1O.

What is the InChIKey of 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is SYEKSGXNDWOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-31(2)22(34)15-10-6-11-16(20(15)33)29-18-19(30-21(25(26,27)28)17-12-7-13-37-17)24(36)32(23(18)35)14-8-4-3-5-9-14/h6-7,10-14,21,29-30,33H,3-5,8-9H2,1-2H3.

What are the key properties of 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 536.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-cyclohexyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20795608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).