3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide

C29H28F3IN6O3S — CID 10055687

About 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide

3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide (PubChem CID 10055687) has the molecular formula C29H28F3IN6O3S and a molecular weight of 724.55 g/mol. Its IUPAC name is 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
• PubChem CID: 10055687
• Molecular Formula: C29H28F3IN6O3S
• Molecular Weight: 724.55 g/mol
• Exact Mass: 724.09
• IUPAC Name: 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
• SMILES: CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(Cn2nnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C
• InChI: InChI=1S/C29H28F3IN6O3S/c1-17-14-18(15-38-27(42)39(37-36-38)20-11-9-19(10-12-20)29(30,31)32)8-13-23(17)34-25(40)21-6-5-7-22(33)24(21)26(41)35-28(2,3)16-43-4/h5-14H,15-16H2,1-4H3,(H,34,40)(H,35,41)
• InChIKey: UULBADMSBUCCGS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide?

The IUPAC name of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide (CID 10055687) is 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]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-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide is CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(Cn2nnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C.

What is the InChIKey of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide?

The InChIKey is UULBADMSBUCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3IN6O3S/c1-17-14-18(15-38-27(42)39(37-36-38)20-11-9-19(10-12-20)29(30,31)32)8-13-23(17)34-25(40)21-6-5-7-22(33)24(21)26(41)35-28(2,3)16-43-4/h5-14H,15-16H2,1-4H3,(H,34,40)(H,35,41).

What are the key properties of 3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide?

3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide has a molecular weight of 724.55 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 10055687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).