5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide

C25H20BrCl4FN2O2 — CID 146269496

About 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide

5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide (PubChem CID 146269496) has the molecular formula C25H20BrCl4FN2O2 and a molecular weight of 621.16 g/mol. Its IUPAC name is 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide
• PubChem CID: 146269496
• Molecular Formula: C25H20BrCl4FN2O2
• Molecular Weight: 621.16 g/mol
• Exact Mass: 617.94
• IUPAC Name: 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide
• SMILES: C=C/C=C(\C=C/CF)N(C)C(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Br)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H20BrCl4FN2O2/c1-3-5-18(6-4-9-31)33(2)24(35)19-13-17(7-8-20(19)28)32-23(34)22-21(25(22,29)30)14-10-15(26)12-16(27)11-14/h3-8,10-13,21-22H,1,9H2,2H3,(H,32,34)/b6-4-,18-5+
• InChIKey: HXDYNBHAESMZNA-VXRZXOCISA-N
• XLogP: 7.95
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide?

The IUPAC name of 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide (CID 146269496) is 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide.

What is the SMILES notation for 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide?

The canonical SMILES for 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide is C=C/C=C(\C=C/CF)N(C)C(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Br)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide?

The InChIKey is HXDYNBHAESMZNA-VXRZXOCISA-N. The full InChI is InChI=1S/C25H20BrCl4FN2O2/c1-3-5-18(6-4-9-31)33(2)24(35)19-13-17(7-8-20(19)28)32-23(34)22-21(25(22,29)30)14-10-15(26)12-16(27)11-14/h3-8,10-13,21-22H,1,9H2,2H3,(H,32,34)/b6-4-,18-5+.

What are the key properties of 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide?

5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide has a molecular weight of 621.16 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-N-methylbenzamide is sourced from PubChem (CID 146269496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).