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

C20H13Cl5F3N3O3 — CID 134418022

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

2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418022) has the molecular formula C20H13Cl5F3N3O3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418022
• Molecular Formula: C20H13Cl5F3N3O3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 574.94
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CN(NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)C(F)(F)F
• InChI: InChI=1S/C20H13Cl5F3N3O3/c1-31(18(34)20(26,27)28)30-16(32)12-7-11(2-3-13(12)23)29-17(33)15-14(19(15,24)25)8-4-9(21)6-10(22)5-8/h2-7,14-15H,1H3,(H,29,33)(H,30,32)
• InChIKey: VSMYXXCOHUAZFI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418022) is 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

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

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

The InChIKey is VSMYXXCOHUAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl5F3N3O3/c1-31(18(34)20(26,27)28)30-16(32)12-7-11(2-3-13(12)23)29-17(33)15-14(19(15,24)25)8-4-9(21)6-10(22)5-8/h2-7,14-15H,1H3,(H,29,33)(H,30,32).

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

2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 577.60 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).