3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide

C21H26F3NO4 — CID 100784097

IUPAC3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC3(CCCCC3)OC2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3NO4/c1-3-11-27-17-8-7-15(12-16(17)21(22,23)24)25-18(26)19(2)13-28-20(29-14-19)9-5-4-6-10-20/h3,7-8,12H,1,4-6,9-11,13-14H2,2H3,(H,25,26)
InChIKeyNWTLJBCIUYZUOR-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.92
Rot. Bonds5

About 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide

3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide (PubChem CID 100784097) has the molecular formula C21H26F3NO4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
PubChem CID100784097
Molecular FormulaC21H26F3NO4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2(C)COC3(CCCCC3)OC2)cc1C(F)(F)F
InChIInChI=1S/C21H26F3NO4/c1-3-11-27-17-8-7-15(12-16(17)21(22,23)24)25-18(26)19(2)13-28-20(29-14-19)9-5-4-6-10-20/h3,7-8,12H,1,4-6,9-11,13-14H2,2H3,(H,25,26)
InChIKeyNWTLJBCIUYZUOR-UHFFFAOYSA-N
XLogP4.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-(trifluoromethyl)phenyl]-8-methyl-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100784252
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
CID 100784086
N-(4-methoxyphenyl)-3-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxamide
CID 100779113
5-methyl-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2-propan-2-yl-1,3-dioxane-5-carboxamide
CID 100784108
2-(3,4-dimethoxyphenyl)-N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane-5-carboxamide
CID 100784165
8-methyl-N-(4-propan-2-yloxyphenyl)-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100779192
2,2-diphenyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]butanamide
CID 100784419
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100745829
8-methyl-N-[4-(thietan-3-yloxy)phenyl]-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100779251
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100767379
N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-prop-2-enoxybenzamide
CID 134043379
5-methyl-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-5-carboxamide
CID 100784234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide (CID 100784097) is 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide is C=CCOc1ccc(NC(=O)C2(C)COC3(CCCCC3)OC2)cc1C(F)(F)F.
What is the InChIKey of 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide?
The InChIKey is NWTLJBCIUYZUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO4/c1-3-11-27-17-8-7-15(12-16(17)21(22,23)24)25-18(26)19(2)13-28-20(29-14-19)9-5-4-6-10-20/h3,7-8,12H,1,4-6,9-11,13-14H2,2H3,(H,25,26).
What are the key properties of 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide?
3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,5-dioxaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 100784097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).