N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H25Cl3F3N3O2 — CID 90227138

IUPACN-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)N(C)CCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H25Cl3F3N3O2/c1-4-31-23(35)33(3)10-9-32-22(34)17-7-5-15(11-14(17)2)6-8-18(24(28,29)30)16-12-19(25)21(27)20(26)13-16/h5-8,11-13,18H,4,9-10H2,1-3H3,(H,31,35)(H,32,34)/b8-6+
InChIKeyHTPWNLOALXIMPE-SOFGYWHQSA-N
MW550.84 g/mol
LogP6.71
Rot. Bonds8

About N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227138) has the molecular formula C24H25Cl3F3N3O2 and a molecular weight of 550.84 g/mol. Its IUPAC name is N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227138
Molecular FormulaC24H25Cl3F3N3O2
Molecular Weight550.84 g/mol
Exact Mass549.10
IUPAC NameN-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)N(C)CCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H25Cl3F3N3O2/c1-4-31-23(35)33(3)10-9-32-22(34)17-7-5-15(11-14(17)2)6-8-18(24(28,29)30)16-12-19(25)21(27)20(26)13-16/h5-8,11-13,18H,4,9-10H2,1-3H3,(H,31,35)(H,32,34)/b8-6+
InChIKeyHTPWNLOALXIMPE-SOFGYWHQSA-N
XLogP6.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 56.71
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-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
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
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
2-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236566
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
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
N-(1-ethynylcyclopropyl)-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227048
N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
CID 126728562

Frequently Asked Questions

What is the IUPAC name of N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227138) is N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCNC(=O)N(C)CCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is HTPWNLOALXIMPE-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H25Cl3F3N3O2/c1-4-31-23(35)33(3)10-9-32-22(34)17-7-5-15(11-14(17)2)6-8-18(24(28,29)30)16-12-19(25)21(27)20(26)13-16/h5-8,11-13,18H,4,9-10H2,1-3H3,(H,31,35)(H,32,34)/b8-6+.
What are the key properties of N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 550.84 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).