(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

C16H16BrF3N2O2 — CID 7104638

IUPAC(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O2/c1-10-9-11(17)4-5-12(10)21-15(24)13-3-2-7-22(13)8-6-14(23)16(18,19)20/h4-6,8-9,13H,2-3,7H2,1H3,(H,21,24)/b8-6+/t13-/m0/s1
InChIKeyMTYLHCVKAXBXES-CFNZNRNTSA-N
MW405.21 g/mol
LogP3.81
Rot. Bonds4

About (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 7104638) has the molecular formula C16H16BrF3N2O2 and a molecular weight of 405.21 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID7104638
Molecular FormulaC16H16BrF3N2O2
Molecular Weight405.21 g/mol
Exact Mass404.03
IUPAC Name(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O2/c1-10-9-11(17)4-5-12(10)21-15(24)13-3-2-7-22(13)8-6-14(23)16(18,19)20/h4-6,8-9,13H,2-3,7H2,1H3,(H,21,24)/b8-6+/t13-/m0/s1
InChIKeyMTYLHCVKAXBXES-CFNZNRNTSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5156581
N-(3-acetylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068504
(2S)-N-[4-(trifluoromethyl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104604
(2S)-N-(4-chlorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7121496
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6262789
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40619457
N-(4-nitrophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134901
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465
1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134953

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (CID 7104638) is (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is MTYLHCVKAXBXES-CFNZNRNTSA-N. The full InChI is InChI=1S/C16H16BrF3N2O2/c1-10-9-11(17)4-5-12(10)21-15(24)13-3-2-7-22(13)8-6-14(23)16(18,19)20/h4-6,8-9,13H,2-3,7H2,1H3,(H,21,24)/b8-6+/t13-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 405.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7104638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).