2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H20BrCl3F3N3O2 — CID 90227126

IUPAC2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H20BrCl3F3N3O2/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)/b6-4+
InChIKeyRYDSKEDWSYGASR-GQCTYLIASA-N
MW601.68 g/mol
LogP6.82
Rot. Bonds8

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

2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227126) has the molecular formula C22H20BrCl3F3N3O2 and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227126
Molecular FormulaC22H20BrCl3F3N3O2
Molecular Weight601.68 g/mol
Exact Mass598.98
IUPAC Name2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H20BrCl3F3N3O2/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)/b6-4+
InChIKeyRYDSKEDWSYGASR-GQCTYLIASA-N
XLogP6.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227126) is 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCNC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is RYDSKEDWSYGASR-GQCTYLIASA-N. The full InChI is InChI=1S/C22H20BrCl3F3N3O2/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)/b6-4+.
What are the key properties of 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 601.68 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(ethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).