(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

C18H20BrClFN3O2 — CID 155055069

IUPAC(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
SMILESC=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H20BrClFN3O2/c1-10(19)14(16(20)23(2)3)11-9-24(4)18(26)15(11)17(25)22-13-8-6-5-7-12(13)21/h5-8,11,15H,1,9H2,2-4H3,(H,22,25)/b16-14+/t11-,15+/m1/s1
InChIKeyOIFOYDGZYBUEHM-IWECNHRUSA-N
MW444.73 g/mol
LogP3.39
Rot. Bonds5

About (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

(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 (PubChem CID 155055069) has the molecular formula C18H20BrClFN3O2 and a molecular weight of 444.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155055069
Molecular FormulaC18H20BrClFN3O2
Molecular Weight444.73 g/mol
Exact Mass443.04
IUPAC Name(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
SMILESC=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1F
InChIInChI=1S/C18H20BrClFN3O2/c1-10(19)14(16(20)23(2)3)11-9-24(4)18(26)15(11)17(25)22-13-8-6-5-7-12(13)21/h5-8,11,15H,1,9H2,2-4H3,(H,22,25)/b16-14+/t11-,15+/m1/s1
InChIKeyOIFOYDGZYBUEHM-IWECNHRUSA-N
XLogP3.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,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
(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
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
CID 155039358
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 134411876
trans-(1R,2R)-1-N,2-N-bis(2-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 828858
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851
(3S,4S)-N-(2-fluorophenyl)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411773
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S)-4-(4-bromo-5-chloro-2-methylpyrazol-3-yl)-N-(2-fluorophenyl)-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024430
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1F.
What is the InChIKey of (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?
The InChIKey is OIFOYDGZYBUEHM-IWECNHRUSA-N. The full InChI is InChI=1S/C18H20BrClFN3O2/c1-10(19)14(16(20)23(2)3)11-9-24(4)18(26)15(11)17(25)22-13-8-6-5-7-12(13)21/h5-8,11,15H,1,9H2,2-4H3,(H,22,25)/b16-14+/t11-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155055069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).