2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C22H15Cl5N2O2 — CID 146795788

About 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 146795788) has the molecular formula C22H15Cl5N2O2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 146795788
• Molecular Formula: C22H15Cl5N2O2
• Molecular Weight: 516.64 g/mol
• Exact Mass: 513.96
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: N#CC1(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
• InChI: InChI=1S/C22H15Cl5N2O2/c23-12-5-11(6-13(24)7-12)18-19(22(18,26)27)20(31)29-14-1-2-16(25)15(8-14)17(30)9-21(10-28)3-4-21/h1-2,5-8,18-19H,3-4,9H2,(H,29,31)
• InChIKey: RWSOBLYMFUJRPJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 146795788) is 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is N#CC1(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1.

What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is RWSOBLYMFUJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl5N2O2/c23-12-5-11(6-13(24)7-12)18-19(22(18,26)27)20(31)29-14-1-2-16(25)15(8-14)17(30)9-21(10-28)3-4-21/h1-2,5-8,18-19H,3-4,9H2,(H,29,31).

What are the key properties of 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146795788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).