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

C21H15Cl5F3N3O3 — CID 134418029

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

2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 134418029) has the molecular formula C21H15Cl5F3N3O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 134418029
• Molecular Formula: C21H15Cl5F3N3O3
• Molecular Weight: 591.63 g/mol
• Exact Mass: 588.95
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)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)CC(F)(F)F
• InChI: InChI=1S/C21H15Cl5F3N3O3/c1-32(15(33)8-20(27,28)29)31-18(34)13-7-12(2-3-14(13)24)30-19(35)17-16(21(17,25)26)9-4-10(22)6-11(23)5-9/h2-7,16-17H,8H2,1H3,(H,30,35)(H,31,34)
• InChIKey: MRUYSNVESNQLKX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	6.23
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(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 134418029) is 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)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)CC(F)(F)F.

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

The InChIKey is MRUYSNVESNQLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl5F3N3O3/c1-32(15(33)8-20(27,28)29)31-18(34)13-7-12(2-3-14(13)24)30-19(35)17-16(21(17,25)26)9-4-10(22)6-11(23)5-9/h2-7,16-17H,8H2,1H3,(H,30,35)(H,31,34).

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

2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 6.23, 5 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(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 134418029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).