N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide

C20H18F5NO4 — CID 100779470

IUPACN-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c(C)c1
InChIInChI=1S/C20H18F5NO4/c1-9-6-10(28-3)4-5-11(9)26-19(27)20(2)7-29-18(30-8-20)12-13(21)15(23)17(25)16(24)14(12)22/h4-6,18H,7-8H2,1-3H3,(H,26,27)
InChIKeyIISPKZGCRYVYHF-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.39
Rot. Bonds4

About N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide

N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide (PubChem CID 100779470) has the molecular formula C20H18F5NO4 and a molecular weight of 431.36 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide
PubChem CID100779470
Molecular FormulaC20H18F5NO4
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC NameN-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c(C)c1
InChIInChI=1S/C20H18F5NO4/c1-9-6-10(28-3)4-5-11(9)26-19(27)20(2)7-29-18(30-8-20)12-13(21)15(23)17(25)16(24)14(12)22/h4-6,18H,7-8H2,1-3H3,(H,26,27)
InChIKeyIISPKZGCRYVYHF-UHFFFAOYSA-N
XLogP4.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779916
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CID 100779347
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
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CID 62870974
N-(2,4-dimethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 95905786
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
(5S)-N-(4-methoxy-2-methylphenyl)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783644
4-methoxy-N-(4-methoxy-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
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CID 972200
2-(azetidin-3-yl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 64612053
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide (CID 100779470) is N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide is COc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide?
The InChIKey is IISPKZGCRYVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO4/c1-9-6-10(28-3)4-5-11(9)26-19(27)20(2)7-29-18(30-8-20)12-13(21)15(23)17(25)16(24)14(12)22/h4-6,18H,7-8H2,1-3H3,(H,26,27).
What are the key properties of N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide?
N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100779470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).