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

C24H16Cl3F9N2OS — CID 86722576

IUPACN-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(=S)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H16Cl3F9N2OS/c25-16-8-12(9-17(26)18(16)27)14(23(31,32)33)4-2-11-1-3-13(15(7-11)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+
InChIKeyMHGQPBWJNPOCET-DUXPYHPUSA-N
MW657.81 g/mol
LogP8.77
Rot. Bonds7

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

N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86722576) has the molecular formula C24H16Cl3F9N2OS and a molecular weight of 657.81 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID86722576
Molecular FormulaC24H16Cl3F9N2OS
Molecular Weight657.81 g/mol
Exact Mass655.99
IUPAC NameN-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NC1(C(=S)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H16Cl3F9N2OS/c25-16-8-12(9-17(26)18(16)27)14(23(31,32)33)4-2-11-1-3-13(15(7-11)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+
InChIKeyMHGQPBWJNPOCET-DUXPYHPUSA-N
XLogP8.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86722576) is N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NC1(C(=S)NCC(F)(F)F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is MHGQPBWJNPOCET-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H16Cl3F9N2OS/c25-16-8-12(9-17(26)18(16)27)14(23(31,32)33)4-2-11-1-3-13(15(7-11)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b4-2+.
What are the key properties of N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 657.81 g/mol, XLogP of 8.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86722576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).