2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide

C24H28F3NO7 — CID 100784165

IUPAC2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO7/c1-23(13-34-21(35-14-23)15-5-7-19(31-3)20(11-15)32-4)22(29)28-16-6-8-18(33-10-9-30-2)17(12-16)24(25,26)27/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,29)
InChIKeyCVRQELIICLRMFZ-UHFFFAOYSA-N
MW499.48 g/mol
LogP4.44
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 100784165) has the molecular formula C24H28F3NO7 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID100784165
Molecular FormulaC24H28F3NO7
Molecular Weight499.48 g/mol
Exact Mass499.18
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide
SMILESCOCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3NO7/c1-23(13-34-21(35-14-23)15-5-7-19(31-3)20(11-15)32-4)22(29)28-16-6-8-18(33-10-9-30-2)17(12-16)24(25,26)27/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,29)
InChIKeyCVRQELIICLRMFZ-UHFFFAOYSA-N
XLogP4.44
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
CID 100784086
5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide
CID 100784234
N-[4-methoxy-3-(trifluoromethyl)phenyl]-8-methyl-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100784252
5-methyl-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2-propan-2-yl-1,3-dioxane-5-carboxamide
CID 100784108
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100784364
3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
CID 100784097
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-2,2-diphenylpropanamide
CID 100784401
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768372
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methylcyclopentane-1-carboxamide
CID 95161970
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100767379
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779634

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide (CID 100784165) is 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide is COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is CVRQELIICLRMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO7/c1-23(13-34-21(35-14-23)15-5-7-19(31-3)20(11-15)32-4)22(29)28-16-6-8-18(33-10-9-30-2)17(12-16)24(25,26)27/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,28,29).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 100784165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).