(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one

C20H17F3N2O3 — CID 53375340

IUPAC(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
SMILESCC1=CN(c2ccc([N+](=O)[O-])cc2)C(c2ccc(C(F)(F)F)cc2)[C@H](C)C1=O
InChIInChI=1S/C20H17F3N2O3/c1-12-11-24(16-7-9-17(10-8-16)25(27)28)18(13(2)19(12)26)14-3-5-15(6-4-14)20(21,22)23/h3-11,13,18H,1-2H3/t13-,18?/m0/s1
InChIKeyPDKVGRVQWRRINH-FVRDMJKUSA-N
MW390.36 g/mol
LogP5.28
Rot. Bonds3

About (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one

(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one (PubChem CID 53375340) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
PubChem CID53375340
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
SMILESCC1=CN(c2ccc([N+](=O)[O-])cc2)C(c2ccc(C(F)(F)F)cc2)[C@H](C)C1=O
InChIInChI=1S/C20H17F3N2O3/c1-12-11-24(16-7-9-17(10-8-16)25(27)28)18(13(2)19(12)26)14-3-5-15(6-4-14)20(21,22)23/h3-11,13,18H,1-2H3/t13-,18?/m0/s1
InChIKeyPDKVGRVQWRRINH-FVRDMJKUSA-N
XLogP5.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
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CID 102274506
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
4-methyl-2-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
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(3R)-3-methyl-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93322737
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
CID 151420436
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693
[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10767348
(3R,4S)-3-amino-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503614
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3597880

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one?
The IUPAC name of (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one (CID 53375340) is (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one.
What is the SMILES notation for (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one?
The canonical SMILES for (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one is CC1=CN(c2ccc([N+](=O)[O-])cc2)C(c2ccc(C(F)(F)F)cc2)[C@H](C)C1=O.
What is the InChIKey of (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one?
The InChIKey is PDKVGRVQWRRINH-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-12-11-24(16-7-9-17(10-8-16)25(27)28)18(13(2)19(12)26)14-3-5-15(6-4-14)20(21,22)23/h3-11,13,18H,1-2H3/t13-,18?/m0/s1.
What are the key properties of (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one?
(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one has a molecular weight of 390.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 53375340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).