(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H16BrClF4N4O3 — CID 155039354

IUPAC(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(F)(F)F
InChIInChI=1S/C17H16BrClF4N4O3/c1-24-27(3)14(19)12(18)8-7-26(2)16(29)11(8)15(28)25-10-6-4-5-9(20)13(10)30-17(21,22)23/h4-6,8,11H,1,7H2,2-3H3,(H,25,28)/b14-12-/t8-,11-/m0/s1
InChIKeyMZWSAUMGGVMACV-PITIQDGTSA-N
MW515.69 g/mol
LogP3.72
Rot. Bonds6

About (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 155039354) has the molecular formula C17H16BrClF4N4O3 and a molecular weight of 515.69 g/mol. Its IUPAC name is (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID155039354
Molecular FormulaC17H16BrClF4N4O3
Molecular Weight515.69 g/mol
Exact Mass514.00
IUPAC Name(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(F)(F)F
InChIInChI=1S/C17H16BrClF4N4O3/c1-24-27(3)14(19)12(18)8-7-26(2)16(29)11(8)15(28)25-10-6-4-5-9(20)13(10)30-17(21,22)23/h4-6,8,11H,1,7H2,2-3H3,(H,25,28)/b14-12-/t8-,11-/m0/s1
InChIKeyMZWSAUMGGVMACV-PITIQDGTSA-N
XLogP3.72
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055225
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828
(3S,4S)-4-[(1E)-3-bromo-1-chloro-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154673357
(3S,4S)-4-[(1E)-3-bromo-1-chloro-1-(dimethylamino)buta-1,3-dien-2-yl]-N-(2-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055069
(3S,4S)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617866
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
CID 155039358
(3S,4S)-N-(2-fluorophenyl)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411773
(3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154673482
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617884
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 155039354) is (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is C=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(F)(F)F.
What is the InChIKey of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MZWSAUMGGVMACV-PITIQDGTSA-N. The full InChI is InChI=1S/C17H16BrClF4N4O3/c1-24-27(3)14(19)12(18)8-7-26(2)16(29)11(8)15(28)25-10-6-4-5-9(20)13(10)30-17(21,22)23/h4-6,8,11H,1,7H2,2-3H3,(H,25,28)/b14-12-/t8-,11-/m0/s1.
What are the key properties of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 515.69 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155039354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).