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

C24H17Cl5N4O3 — CID 134418882

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

2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418882) has the molecular formula C24H17Cl5N4O3 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418882
• Molecular Formula: C24H17Cl5N4O3
• Molecular Weight: 586.69 g/mol
• Exact Mass: 583.97
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)Nc1ccccc1
• InChI: InChI=1S/C24H17Cl5N4O3/c25-13-8-12(9-14(26)10-13)19-20(24(19,28)29)22(35)30-16-6-7-18(27)17(11-16)21(34)32-33-23(36)31-15-4-2-1-3-5-15/h1-11,19-20H,(H,30,35)(H,32,34)(H2,31,33,36)
• InChIKey: PCBROPPOYFKTHL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418882) is 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NNC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)Nc1ccccc1.

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

The InChIKey is PCBROPPOYFKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl5N4O3/c25-13-8-12(9-14(26)10-13)19-20(24(19,28)29)22(35)30-16-6-7-18(27)17(11-16)21(34)32-33-23(36)31-15-4-2-1-3-5-15/h1-11,19-20H,(H,30,35)(H,32,34)(H2,31,33,36).

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

2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 6.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).