2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide

C19H15Cl2F3IN3O — CID 162588013

About 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide

2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide (PubChem CID 162588013) has the molecular formula C19H15Cl2F3IN3O and a molecular weight of 556.15 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide
• PubChem CID: 162588013
• Molecular Formula: C19H15Cl2F3IN3O
• Molecular Weight: 556.15 g/mol
• Exact Mass: 554.96
• IUPAC Name: 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide
• SMILES: CC1(I)C=C(C(F)(F)F)C(Cn2ccc(NC(=O)c3c(Cl)cccc3Cl)n2)=CC1
• InChI: InChI=1S/C19H15Cl2F3IN3O/c1-18(25)7-5-11(12(9-18)19(22,23)24)10-28-8-6-15(27-28)26-17(29)16-13(20)3-2-4-14(16)21/h2-6,8-9H,7,10H2,1H3,(H,26,27,29)
• InChIKey: BFSKRWQEYLSRIA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.15
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide (CID 162588013) is 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide is CC1(I)C=C(C(F)(F)F)C(Cn2ccc(NC(=O)c3c(Cl)cccc3Cl)n2)=CC1.

What is the InChIKey of 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide?

The InChIKey is BFSKRWQEYLSRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3IN3O/c1-18(25)7-5-11(12(9-18)19(22,23)24)10-28-8-6-15(27-28)26-17(29)16-13(20)3-2-4-14(16)21/h2-6,8-9H,7,10H2,1H3,(H,26,27,29).

What are the key properties of 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide?

2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide has a molecular weight of 556.15 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[1-[[4-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 162588013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).