3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one

C30H26F7NO4S — CID 143773580

IUPAC3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one
SMILESC=C([C@@H](C)C(=O)/C(C)=C(/c1cc(C(F)(F)F)ccc1CCc1ccccc1F)c1ccc[nH]c1=O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H26F7NO4S/c1-17(19(3)43(41,42)16-29(32,33)34)27(39)18(2)26(23-8-6-14-38-28(23)40)24-15-22(30(35,36)37)13-12-20(24)10-11-21-7-4-5-9-25(21)31/h4-9,12-15,17H,3,10-11,16H2,1-2H3,(H,38,40)/b26-18+/t17-/m1/s1
InChIKeyPNAMCKBNYSVKKI-SJOXAGSUSA-N
MW629.59 g/mol
LogP6.84
Rot. Bonds10

About 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one

3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one (PubChem CID 143773580) has the molecular formula C30H26F7NO4S and a molecular weight of 629.59 g/mol. Its IUPAC name is 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one
PubChem CID143773580
Molecular FormulaC30H26F7NO4S
Molecular Weight629.59 g/mol
Exact Mass629.15
IUPAC Name3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one
SMILESC=C([C@@H](C)C(=O)/C(C)=C(/c1cc(C(F)(F)F)ccc1CCc1ccccc1F)c1ccc[nH]c1=O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H26F7NO4S/c1-17(19(3)43(41,42)16-29(32,33)34)27(39)18(2)26(23-8-6-14-38-28(23)40)24-15-22(30(35,36)37)13-12-20(24)10-11-21-7-4-5-9-25(21)31/h4-9,12-15,17H,3,10-11,16H2,1-2H3,(H,38,40)/b26-18+/t17-/m1/s1
InChIKeyPNAMCKBNYSVKKI-SJOXAGSUSA-N
XLogP6.84
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one (CID 143773580) is 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one is C=C([C@@H](C)C(=O)/C(C)=C(/c1cc(C(F)(F)F)ccc1CCc1ccccc1F)c1ccc[nH]c1=O)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one?
The InChIKey is PNAMCKBNYSVKKI-SJOXAGSUSA-N. The full InChI is InChI=1S/C30H26F7NO4S/c1-17(19(3)43(41,42)16-29(32,33)34)27(39)18(2)26(23-8-6-14-38-28(23)40)24-15-22(30(35,36)37)13-12-20(24)10-11-21-7-4-5-9-25(21)31/h4-9,12-15,17H,3,10-11,16H2,1-2H3,(H,38,40)/b26-18+/t17-/m1/s1.
What are the key properties of 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one?
3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one has a molecular weight of 629.59 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,4S)-1-[2-[2-(2-fluorophenyl)ethyl]-5-(trifluoromethyl)phenyl]-2,4-dimethyl-3-oxo-5-(2,2,2-trifluoroethylsulfonyl)hexa-1,5-dienyl]-1H-pyridin-2-one is sourced from PubChem (CID 143773580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).