N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide

C16H14F6N2O2 — CID 5068498

IUPACN-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c17-15(18,19)10-3-5-11(6-4-10)23-14(26)12-2-1-8-24(12)9-7-13(25)16(20,21)22/h3-7,9,12H,1-2,8H2,(H,23,26)
InChIKeyHKFHDFKHCGJWTL-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.75
Rot. Bonds4

About N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide

N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 5068498) has the molecular formula C16H14F6N2O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
PubChem CID5068498
Molecular FormulaC16H14F6N2O2
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC NameN-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c17-15(18,19)10-3-5-11(6-4-10)23-14(26)12-2-1-8-24(12)9-7-13(25)16(20,21)22/h3-7,9,12H,1-2,8H2,(H,23,26)
InChIKeyHKFHDFKHCGJWTL-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.75
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-(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
(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
(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-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6262789
(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
N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5156581
1-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 110860923
(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104638
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-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide (CID 5068498) is N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1C=CC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The InChIKey is HKFHDFKHCGJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O2/c17-15(18,19)10-3-5-11(6-4-10)23-14(26)12-2-1-8-24(12)9-7-13(25)16(20,21)22/h3-7,9,12H,1-2,8H2,(H,23,26).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 380.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5068498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).