2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

C22H17Cl4F3N2O2 — CID 129059776

IUPAC2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/Cc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H17Cl4F3N2O2/c23-15-8-12(2-1-3-13-9-16(24)18(26)17(25)10-13)4-5-14(15)19(32)31-21(6-7-21)20(33)30-11-22(27,28)29/h1-2,4-5,8-10H,3,6-7,11H2,(H,30,33)(H,31,32)/b2-1+
InChIKeyCCFRNSKSIMNEDI-OWOJBTEDSA-N
MW540.20 g/mol
LogP6.50
Rot. Bonds7

About 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide

2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (PubChem CID 129059776) has the molecular formula C22H17Cl4F3N2O2 and a molecular weight of 540.20 g/mol. Its IUPAC name is 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
PubChem CID129059776
Molecular FormulaC22H17Cl4F3N2O2
Molecular Weight540.20 g/mol
Exact Mass538.00
IUPAC Name2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
SMILESO=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/Cc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H17Cl4F3N2O2/c23-15-8-12(2-1-3-13-9-16(24)18(26)17(25)10-13)4-5-14(15)19(32)31-21(6-7-21)20(33)30-11-22(27,28)29/h1-2,4-5,8-10H,3,6-7,11H2,(H,30,33)(H,31,32)/b2-1+
InChIKeyCCFRNSKSIMNEDI-OWOJBTEDSA-N
XLogP6.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.20
LogP ≤ 56.50
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

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
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
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-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)prop-1-enyl]benzaldehyde;1-(methylamino)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 144653196
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
N-[1-(ethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123715394
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
2-bromo-4-[(E)-3-(4-chloro-3-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227079
N-[1-(2-fluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227015
2-bromo-4-[(E)-3-(3,4-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide
CID 90227100
2-bromo-N-[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123785760
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The IUPAC name of 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide (CID 129059776) is 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide.
What is the SMILES notation for 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The canonical SMILES for 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is O=C(NC1(C(=O)NCC(F)(F)F)CC1)c1ccc(/C=C/Cc2cc(Cl)c(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
The InChIKey is CCFRNSKSIMNEDI-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H17Cl4F3N2O2/c23-15-8-12(2-1-3-13-9-16(24)18(26)17(25)10-13)4-5-14(15)19(32)31-21(6-7-21)20(33)30-11-22(27,28)29/h1-2,4-5,8-10H,3,6-7,11H2,(H,30,33)(H,31,32)/b2-1+.
What are the key properties of 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide?
2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 540.20 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-3-(3,4,5-trichlorophenyl)prop-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 129059776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).