3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide

C27H30FNO3 — CID 155592177

IUPAC3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
SMILESCNC(=O)C1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C27H30FNO3/c1-16-12-20(18-4-6-21(28)7-5-18)13-17(2)24(16)25-22(30)14-27(15-23(25)31)10-8-19(9-11-27)26(32)29-3/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3,(H,29,32)
InChIKeyXMKCJBIWJKLLGS-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.05
Rot. Bonds3

About 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide

3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide (PubChem CID 155592177) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
PubChem CID155592177
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
SMILESCNC(=O)C1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2
InChIInChI=1S/C27H30FNO3/c1-16-12-20(18-4-6-21(28)7-5-18)13-17(2)24(16)25-22(30)14-27(15-23(25)31)10-8-19(9-11-27)26(32)29-3/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3,(H,29,32)
InChIKeyXMKCJBIWJKLLGS-UHFFFAOYSA-N
XLogP5.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide (CID 155592177) is 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide is CNC(=O)C1CCC2(CC1)CC(=O)C(c1c(C)cc(-c3ccc(F)cc3)cc1C)C(=O)C2.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The InChIKey is XMKCJBIWJKLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-16-12-20(18-4-6-21(28)7-5-18)13-17(2)24(16)25-22(30)14-27(15-23(25)31)10-8-19(9-11-27)26(32)29-3/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3,(H,29,32).
What are the key properties of 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 155592177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).