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

C24H18Cl5N3O3 — CID 157354292

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

2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 157354292) has the molecular formula C24H18Cl5N3O3 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 157354292
• Molecular Formula: C24H18Cl5N3O3
• Molecular Weight: 573.69 g/mol
• Exact Mass: 570.98
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CN(CC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)C1(C#N)CC1
• InChI: InChI=1S/C24H18Cl5N3O3/c1-32(22(35)23(11-30)4-5-23)10-18(33)16-9-15(2-3-17(16)27)31-21(34)20-19(24(20,28)29)12-6-13(25)8-14(26)7-12/h2-3,6-9,19-20H,4-5,10H2,1H3,(H,31,34)
• InChIKey: BHXADROKCYKBPU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 157354292) is 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CN(CC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)C1(C#N)CC1.

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

The InChIKey is BHXADROKCYKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl5N3O3/c1-32(22(35)23(11-30)4-5-23)10-18(33)16-9-15(2-3-17(16)27)31-21(34)20-19(24(20,28)29)12-6-13(25)8-14(26)7-12/h2-3,6-9,19-20H,4-5,10H2,1H3,(H,31,34).

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

2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157354292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).