N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide

C25H29F5N2O5S — CID 122362915

IUPACN-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
SMILESCCCCCCCC#CC1(C(F)(F)F)CC(c2ccc(OC(F)F)cc2)=C(NC(=O)CS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C25H29F5N2O5S/c1-3-4-5-6-7-8-9-14-24(25(28,29)30)15-19(17-10-12-18(13-11-17)37-23(26)27)21(22(34)32-24)31-20(33)16-38(2,35)36/h10-13,23H,3-8,15-16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyZVJZJGPVEGFBLY-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.34
Rot. Bonds11

About N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide

N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide (PubChem CID 122362915) has the molecular formula C25H29F5N2O5S and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
PubChem CID122362915
Molecular FormulaC25H29F5N2O5S
Molecular Weight564.57 g/mol
Exact Mass564.17
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
SMILESCCCCCCCC#CC1(C(F)(F)F)CC(c2ccc(OC(F)F)cc2)=C(NC(=O)CS(C)(=O)=O)C(=O)N1
InChIInChI=1S/C25H29F5N2O5S/c1-3-4-5-6-7-8-9-14-24(25(28,29)30)15-19(17-10-12-18(13-11-17)37-23(26)27)21(22(34)32-24)31-20(33)16-38(2,35)36/h10-13,23H,3-8,15-16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyZVJZJGPVEGFBLY-UHFFFAOYSA-N
XLogP4.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-4-[5-(difluoromethoxy)-2-pyridinyl]-6-oxo-2-[6-(4,4,4-trifluorobutoxy)-3-pyridinyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]-2-methylsulfonylacetamide
CID 139313443
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
1-[4-(difluoromethoxy)phenyl]-2-methylsulfonylethanol
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N-[4-(difluoromethoxy)phenyl]-3-methylsulfonylpropanamide
CID 134034634
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
N-[(3S)-2'-butyl-6-ethoxy-4'-oxospiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 163770531
N-[(3R)-2'-[3-(difluoromethoxy)propyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 155115945
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2498787
(5R)-3-butyl-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 51932049
2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 2409253
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide (CID 122362915) is N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide is CCCCCCCC#CC1(C(F)(F)F)CC(c2ccc(OC(F)F)cc2)=C(NC(=O)CS(C)(=O)=O)C(=O)N1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
The InChIKey is ZVJZJGPVEGFBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N2O5S/c1-3-4-5-6-7-8-9-14-24(25(28,29)30)15-19(17-10-12-18(13-11-17)37-23(26)27)21(22(34)32-24)31-20(33)16-38(2,35)36/h10-13,23H,3-8,15-16H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide?
N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide has a molecular weight of 564.57 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]-2-non-1-ynyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122362915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).