1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione

C14H14F2N2O3 — CID 163701652

IUPAC1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
SMILESC=CC1=C(C)C(=O)N([C@H]2CC=C(C(F)F)N(C)C2=O)C1=O
InChIInChI=1S/C14H14F2N2O3/c1-4-8-7(2)12(19)18(13(8)20)10-6-5-9(11(15)16)17(3)14(10)21/h4-5,10-11H,1,6H2,2-3H3/t10-/m0/s1
InChIKeyKBNJWPJUFMVXRN-JTQLQIEISA-N
MW296.27 g/mol
LogP1.24
Rot. Bonds3

About 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione

1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione (PubChem CID 163701652) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
PubChem CID163701652
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione
SMILESC=CC1=C(C)C(=O)N([C@H]2CC=C(C(F)F)N(C)C2=O)C1=O
InChIInChI=1S/C14H14F2N2O3/c1-4-8-7(2)12(19)18(13(8)20)10-6-5-9(11(15)16)17(3)14(10)21/h4-5,10-11H,1,6H2,2-3H3/t10-/m0/s1
InChIKeyKBNJWPJUFMVXRN-JTQLQIEISA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopenten-1-yl)-N-ethyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8894038
2-[3-Acetamido-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanamide
CID 141104540
N,N-dimethyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]acetamide
CID 72869308
N-(tert-butyl)-2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]butanamide
CID 72878880
N-isopropyl-N-methyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]acetamide
CID 72880975
2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
CID 72886293
6-methyl-1-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)pyridin-2(1H)-one
CID 72898509
6-methyl-1-(1-methyl-2-oxo-2-piperidin-1-ylethyl)-4-(trifluoromethyl)pyridin-2(1H)-one
CID 72903012
1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72916722
(2S)-N-tert-butyl-2-[2-methyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]butanamide
CID 97196114
(2R)-N-tert-butyl-2-[2-methyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]butanamide
CID 97196115
(2S)-2-[2-methyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]propanamide
CID 97197915

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione (CID 163701652) is 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione is C=CC1=C(C)C(=O)N([C@H]2CC=C(C(F)F)N(C)C2=O)C1=O.
What is the InChIKey of 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
The InChIKey is KBNJWPJUFMVXRN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-4-8-7(2)12(19)18(13(8)20)10-6-5-9(11(15)16)17(3)14(10)21/h4-5,10-11H,1,6H2,2-3H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione?
1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione has a molecular weight of 296.27 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6-(difluoromethyl)-1-methyl-2-oxo-3,4-dihydropyridin-3-yl]-3-ethenyl-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 163701652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).