2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H16Cl3F6IN2O2 — CID 75202474

IUPAC2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I
InChIInChI=1S/C23H16Cl3F6IN2O2/c24-15-8-12(9-16(25)18(15)26)14(23(30,31)32)4-2-11-1-3-13(17(33)7-11)19(36)35-21(5-6-21)20(37)34-10-22(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,34,37)(H,35,36)/b4-2+
InChIKeyYIVSBCANLWECED-DUXPYHPUSA-N
MW699.64 g/mol
LogP7.55
Rot. Bonds7

About 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 75202474) has the molecular formula C23H16Cl3F6IN2O2 and a molecular weight of 699.64 g/mol. Its IUPAC name is 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID75202474
Molecular FormulaC23H16Cl3F6IN2O2
Molecular Weight699.64 g/mol
Exact Mass697.92
IUPAC Name2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I
InChIInChI=1S/C23H16Cl3F6IN2O2/c24-15-8-12(9-16(25)18(15)26)14(23(30,31)32)4-2-11-1-3-13(17(33)7-11)19(36)35-21(5-6-21)20(37)34-10-22(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,34,37)(H,35,36)/b4-2+
InChIKeyYIVSBCANLWECED-DUXPYHPUSA-N
XLogP7.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 75202474) is 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1I.
What is the InChIKey of 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is YIVSBCANLWECED-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H16Cl3F6IN2O2/c24-15-8-12(9-16(25)18(15)26)14(23(30,31)32)4-2-11-1-3-13(17(33)7-11)19(36)35-21(5-6-21)20(37)34-10-22(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,34,37)(H,35,36)/b4-2+.
What are the key properties of 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 699.64 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 75202474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).