N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide

C21H16Cl4F3NO — CID 89309740

IUPACN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C21H16Cl4F3NO/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+
InChIKeyRXWXNUQEFAIIBL-QHHAFSJGSA-N
MW497.17 g/mol
LogP7.69
Rot. Bonds6

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 89309740) has the molecular formula C21H16Cl4F3NO and a molecular weight of 497.17 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID89309740
Molecular FormulaC21H16Cl4F3NO
Molecular Weight497.17 g/mol
Exact Mass494.99
IUPAC NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C1CC1
InChIInChI=1S/C21H16Cl4F3NO/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+
InChIKeyRXWXNUQEFAIIBL-QHHAFSJGSA-N
XLogP7.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.17
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 118727198
N-[(2,4-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782258
N-[(3,4-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162660355
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutanamide
CID 172461911
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dichlorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10174068
2-(3,4-dichlorophenyl)-N-[(5-ethyl-2-fluorophenyl)methyl]butanamide
CID 11717616
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 22177256
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 23567250
4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide
CID 67689467
N-[(2-chloro-4-cyclopropylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 69342623
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
CID 71144711
(E)-2-chloro-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzamide
CID 86675127

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide (CID 89309740) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C1CC1.
What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is RXWXNUQEFAIIBL-QHHAFSJGSA-N. The full InChI is InChI=1S/C21H16Cl4F3NO/c22-16-7-11(1-3-13(16)10-29-20(30)12-4-5-12)2-6-15(21(26,27)28)14-8-17(23)19(25)18(24)9-14/h1-3,6-9,12,15H,4-5,10H2,(H,29,30)/b6-2+.
What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 497.17 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 89309740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).