N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

C15H13ClF4N2O2 — CID 6262789

IUPACN-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF4N2O2/c16-10-8-9(3-4-11(10)17)21-14(24)12-2-1-6-22(12)7-5-13(23)15(18,19)20/h3-5,7-8,12H,1-2,6H2,(H,21,24)/b7-5+
InChIKeyXSGHPWWFLHERDM-FNORWQNLSA-N
MW364.73 g/mol
LogP3.53
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 6262789) has the molecular formula C15H13ClF4N2O2 and a molecular weight of 364.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID6262789
Molecular FormulaC15H13ClF4N2O2
Molecular Weight364.73 g/mol
Exact Mass364.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C15H13ClF4N2O2/c16-10-8-9(3-4-11(10)17)21-14(24)12-2-1-6-22(12)7-5-13(23)15(18,19)20/h3-5,7-8,12H,1-2,6H2,(H,21,24)/b7-5+
InChIKeyXSGHPWWFLHERDM-FNORWQNLSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.73
LogP ≤ 53.53
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

(2S)-N-(4-chlorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7121496
(2S)-N-[4-(trifluoromethyl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104604
N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068498
(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
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
N-(3-acetylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068504
(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40500949
N-(4-nitrophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134901
N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5156581
(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104638
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 40830483
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 N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (CID 6262789) is N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCCN1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is XSGHPWWFLHERDM-FNORWQNLSA-N. The full InChI is InChI=1S/C15H13ClF4N2O2/c16-10-8-9(3-4-11(10)17)21-14(24)12-2-1-6-22(12)7-5-13(23)15(18,19)20/h3-5,7-8,12H,1-2,6H2,(H,21,24)/b7-5+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 364.73 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 6262789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).