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

C24H15Cl5N4O2 — CID 134418025

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

2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418025) has the molecular formula C24H15Cl5N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418025
• Molecular Formula: C24H15Cl5N4O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 565.96
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: N#Cc1ccccc1NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H15Cl5N4O2/c25-14-7-13(8-15(26)9-14)20-21(24(20,28)29)23(35)31-16-5-6-18(27)17(10-16)22(34)33-32-19-4-2-1-3-12(19)11-30/h1-10,20-21,32H,(H,31,35)(H,33,34)
• InChIKey: RIKLCFFMKHZLIT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418025) is 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is N#Cc1ccccc1NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is RIKLCFFMKHZLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl5N4O2/c25-14-7-13(8-15(26)9-14)20-21(24(20,28)29)23(35)31-16-5-6-18(27)17(10-16)22(34)33-32-19-4-2-1-3-12(19)11-30/h1-10,20-21,32H,(H,31,35)(H,33,34).

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

2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 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-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).