(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

C20H22BrClF3N3O2 — CID 154673357

IUPAC(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
SMILESC=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1C(C)(F)F
InChIInChI=1S/C20H22BrClF3N3O2/c1-10(21)14(17(22)27(3)4)11-9-28(5)19(30)15(11)18(29)26-13-8-6-7-12(23)16(13)20(2,24)25/h6-8,11,15H,1,9H2,2-5H3,(H,26,29)/b17-14+/t11-,15+/m1/s1
InChIKeyXYDYBLNBXYWENW-ADKBPHHOSA-N
MW508.77 g/mol
LogP4.50
Rot. Bonds6

About (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

(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 (PubChem CID 154673357) has the molecular formula C20H22BrClF3N3O2 and a molecular weight of 508.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154673357
Molecular FormulaC20H22BrClF3N3O2
Molecular Weight508.77 g/mol
Exact Mass507.05
IUPAC Name(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
SMILESC=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1C(C)(F)F
InChIInChI=1S/C20H22BrClF3N3O2/c1-10(21)14(17(22)27(3)4)11-9-28(5)19(30)15(11)18(29)26-13-8-6-7-12(23)16(13)20(2,24)25/h6-8,11,15H,1,9H2,2-5H3,(H,26,29)/b17-14+/t11-,15+/m1/s1
InChIKeyXYDYBLNBXYWENW-ADKBPHHOSA-N
XLogP4.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.77
LogP ≤ 54.50
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-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055069
(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-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617884
(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
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
CID 155039358
(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024481
(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024444
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Br)/C(=C(/Cl)N(C)C)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1C(C)(F)F.
What is the InChIKey of (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?
The InChIKey is XYDYBLNBXYWENW-ADKBPHHOSA-N. The full InChI is InChI=1S/C20H22BrClF3N3O2/c1-10(21)14(17(22)27(3)4)11-9-28(5)19(30)15(11)18(29)26-13-8-6-7-12(23)16(13)20(2,24)25/h6-8,11,15H,1,9H2,2-5H3,(H,26,29)/b17-14+/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-(1,1-difluoroethyl)-3-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-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 508.77 g/mol, XLogP of 4.50, 6 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-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154673357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).