tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate

C23H21BrCl3F3N2O3 — CID 86722589

IUPACtert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C23H21BrCl3F3N2O3/c1-22(2,3)35-21(34)32(4)31-20(33)14-7-5-12(9-16(14)24)6-8-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h5-11,15H,1-4H3,(H,31,33)/b8-6+
InChIKeyDIXAPJVCGYWFBK-SOFGYWHQSA-N
MW616.69 g/mol
LogP8.28
Rot. Bonds4

About tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate

tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate (PubChem CID 86722589) has the molecular formula C23H21BrCl3F3N2O3 and a molecular weight of 616.69 g/mol. Its IUPAC name is tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate
PubChem CID86722589
Molecular FormulaC23H21BrCl3F3N2O3
Molecular Weight616.69 g/mol
Exact Mass613.98
IUPAC Nametert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C23H21BrCl3F3N2O3/c1-22(2,3)35-21(34)32(4)31-20(33)14-7-5-12(9-16(14)24)6-8-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h5-11,15H,1-4H3,(H,31,33)/b8-6+
InChIKeyDIXAPJVCGYWFBK-SOFGYWHQSA-N
XLogP8.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate (CID 86722589) is tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate is CN(NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate?
The InChIKey is DIXAPJVCGYWFBK-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H21BrCl3F3N2O3/c1-22(2,3)35-21(34)32(4)31-20(33)14-7-5-12(9-16(14)24)6-8-15(23(28,29)30)13-10-17(25)19(27)18(26)11-13/h5-11,15H,1-4H3,(H,31,33)/b8-6+.
What are the key properties of tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate?
tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate has a molecular weight of 616.69 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 86722589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).