N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate

C26H40F2N2O4S — CID 177002323

IUPACN-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate
SMILESCC.CC.CCC(=O)NCc1ccccc1C(C)(F)F.CCC(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C12H15F2NO.C10H13NO3S.2C2H6/c1-3-11(16)15-8-9-6-4-5-7-10(9)12(2,13)14;1-4-7(12)11-8-6(2)5-15-9(8)10(13)14-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,15,16);5H,4H2,1-3H3,(H,11,12);2*1-2H3
InChIKeyXEIFOHCWUIHDMR-UHFFFAOYSA-N
MW514.68 g/mol
LogP7.07
Rot. Bonds7

About N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate

N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate (PubChem CID 177002323) has the molecular formula C26H40F2N2O4S and a molecular weight of 514.68 g/mol. Its IUPAC name is N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound NameN-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate
PubChem CID177002323
Molecular FormulaC26H40F2N2O4S
Molecular Weight514.68 g/mol
Exact Mass514.27
IUPAC NameN-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate
SMILESCC.CC.CCC(=O)NCc1ccccc1C(C)(F)F.CCC(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C12H15F2NO.C10H13NO3S.2C2H6/c1-3-11(16)15-8-9-6-4-5-7-10(9)12(2,13)14;1-4-7(12)11-8-6(2)5-15-9(8)10(13)14-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,15,16);5H,4H2,1-3H3,(H,11,12);2*1-2H3
InChIKeyXEIFOHCWUIHDMR-UHFFFAOYSA-N
XLogP7.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate with MolForge

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Related Compounds

ethane;methyl 4-methyl-3-(propanoylamino)-1H-pyrrole-2-carboxylate;N-[(2-methylphenyl)methyl]propanamide
CID 177002286
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915667
methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
CID 176893694
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
methyl 3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methylthiophene-2-carboxylate
CID 114916266
N'-(2-ethyl-6-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945437
2-(ethylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55129029
4-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 126520228
methyl 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114916137
3-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480450
methyl 3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylthiophene-2-carboxylate
CID 104983078

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate?
The IUPAC name of N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate (CID 177002323) is N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate?
The canonical SMILES for N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate is CC.CC.CCC(=O)NCc1ccccc1C(C)(F)F.CCC(=O)Nc1c(C)csc1C(=O)OC.
What is the InChIKey of N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate?
The InChIKey is XEIFOHCWUIHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO.C10H13NO3S.2C2H6/c1-3-11(16)15-8-9-6-4-5-7-10(9)12(2,13)14;1-4-7(12)11-8-6(2)5-15-9(8)10(13)14-3;2*1-2/h4-7H,3,8H2,1-2H3,(H,15,16);5H,4H2,1-3H3,(H,11,12);2*1-2H3.
What are the key properties of N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate?
N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate has a molecular weight of 514.68 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-difluoroethyl)phenyl]methyl]propanamide;ethane;methyl 4-methyl-3-(propanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 177002323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).