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

C24H19Cl3F6N2O2 — CID 123715394

IUPACN-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H19Cl3F6N2O2/c1-2-34-21(37)22(7-8-22)35-20(36)14-5-3-12(9-16(14)24(31,32)33)4-6-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,34,37)(H,35,36)
InChIKeyDEVIXIKOXKJGFU-UHFFFAOYSA-N
MW587.78 g/mol
LogP7.42
Rot. Bonds7

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

N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123715394) has the molecular formula C24H19Cl3F6N2O2 and a molecular weight of 587.78 g/mol. Its IUPAC name is N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID123715394
Molecular FormulaC24H19Cl3F6N2O2
Molecular Weight587.78 g/mol
Exact Mass586.04
IUPAC NameN-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H19Cl3F6N2O2/c1-2-34-21(37)22(7-8-22)35-20(36)14-5-3-12(9-16(14)24(31,32)33)4-6-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,34,37)(H,35,36)
InChIKeyDEVIXIKOXKJGFU-UHFFFAOYSA-N
XLogP7.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.78
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90218115
N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227015
4-[3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
CID 123485277
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclobutyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123674775
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
N-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236536
N-[1-(2,2,2-trifluoroethylsulfinylmethyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236374
2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123785760
1-[2-oxo-2-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 148605198
N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226663
2-bromo-4-[(E)-4,4,5,5,5-pentafluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227013
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123715394) is N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCNC(=O)C1(NC(=O)c2ccc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is DEVIXIKOXKJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3F6N2O2/c1-2-34-21(37)22(7-8-22)35-20(36)14-5-3-12(9-16(14)24(31,32)33)4-6-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 587.78 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123715394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).