2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

C29H33F3N4O4S — CID 71624428

IUPAC2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C19H23NO3.C10H10F3N3OS/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3;1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h5-11,18H,12H2,1-4H3,(H,20,21);3-5,7H,1-2H3
InChIKeyJEXVFTKVRPQWGS-UHFFFAOYSA-N
MW590.67 g/mol
LogP6.06
Rot. Bonds8

About 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide

2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (PubChem CID 71624428) has the molecular formula C29H33F3N4O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
PubChem CID71624428
Molecular FormulaC29H33F3N4O4S
Molecular Weight590.67 g/mol
Exact Mass590.22
IUPAC Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C19H23NO3.C10H10F3N3OS/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3;1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h5-11,18H,12H2,1-4H3,(H,20,21);3-5,7H,1-2H3
InChIKeyJEXVFTKVRPQWGS-UHFFFAOYSA-N
XLogP6.06
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide (CID 71624428) is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N.CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C.
What is the InChIKey of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
The InChIKey is JEXVFTKVRPQWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C10H10F3N3OS/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3;1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h5-11,18H,12H2,1-4H3,(H,20,21);3-5,7H,1-2H3.
What are the key properties of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide?
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide has a molecular weight of 590.67 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide;[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71624428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).