4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C26H32ClF3N2O2S — CID 167246932

About 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167246932) has the molecular formula C26H32ClF3N2O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 167246932
• Molecular Formula: C26H32ClF3N2O2S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC(C)CC(CC(C)/C=N/OC(C)(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C26H32ClF3N2O2S/c1-15(2)9-19(10-16(3)14-31-34-26(4,5)6)35-23-11-17(7-8-20(23)27)25(33)32-18-12-21(28)24(30)22(29)13-18/h7-8,11-16,19H,9-10H2,1-6H3,(H,32,33)/b31-14+
• InChIKey: VXJKAYZVLRBIBI-XAZZYMPDSA-N
• XLogP: 8.34
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167246932) is 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC(C)CC(CC(C)/C=N/OC(C)(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is VXJKAYZVLRBIBI-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H32ClF3N2O2S/c1-15(2)9-19(10-16(3)14-31-34-26(4,5)6)35-23-11-17(7-8-20(23)27)25(33)32-18-12-21(28)24(30)22(29)13-18/h7-8,11-16,19H,9-10H2,1-6H3,(H,32,33)/b31-14+.

What are the key properties of 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 529.07 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167246932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).