3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide

C26H28F3IN4O2S — CID 59210411

About 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide

3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide (PubChem CID 59210411) has the molecular formula C26H28F3IN4O2S and a molecular weight of 644.50 g/mol. Its IUPAC name is 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide
• PubChem CID: 59210411
• Molecular Formula: C26H28F3IN4O2S
• Molecular Weight: 644.50 g/mol
• Exact Mass: 644.09
• IUPAC Name: 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide
• SMILES: CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(C)n2ccc(C(F)(F)F)n2)cc1C
• InChI: InChI=1S/C26H28F3IN4O2S/c1-15-13-17(16(2)34-12-11-21(33-34)26(27,28)29)9-10-20(15)31-23(35)18-7-6-8-19(30)22(18)24(36)32-25(3,4)14-37-5/h6-13,16H,14H2,1-5H3,(H,31,35)(H,32,36)
• InChIKey: UOOOMONDHDNWDU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide?

The IUPAC name of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide (CID 59210411) is 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide is CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(C)n2ccc(C(F)(F)F)n2)cc1C.

What is the InChIKey of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide?

The InChIKey is UOOOMONDHDNWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3IN4O2S/c1-15-13-17(16(2)34-12-11-21(33-34)26(27,28)29)9-10-20(15)31-23(35)18-7-6-8-19(30)22(18)24(36)32-25(3,4)14-37-5/h6-13,16H,14H2,1-5H3,(H,31,35)(H,32,36).

What are the key properties of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide?

3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide has a molecular weight of 644.50 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 59210411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).