3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide

C26H29FN2O3 — CID 155592131

IUPAC3-[4-(5-fluoro-2-pyridinyl)-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)cn3)cc1C)C(=O)C2
InChIInChI=1S/C26H29FN2O3/c1-15-10-18(20-5-4-19(27)14-29-20)11-16(2)23(15)24-21(30)12-26(13-22(24)31)8-6-17(7-9-26)25(32)28-3/h4-5,10-11,14,17,24H,6-9,12-13H2,1-3H3,(H,28,32)
InChIKeyOUHPHFPCIQBUDH-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.44
Rot. Bonds3

About 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide

3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide (PubChem CID 155592131) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide
PubChem CID155592131
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name3-[4-(5-fluoro-2-pyridinyl)-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)cn3)cc1C)C(=O)C2
InChIInChI=1S/C26H29FN2O3/c1-15-10-18(20-5-4-19(27)14-29-20)11-16(2)23(15)24-21(30)12-26(13-22(24)31)8-6-17(7-9-26)25(32)28-3/h4-5,10-11,14,17,24H,6-9,12-13H2,1-3H3,(H,28,32)
InChIKeyOUHPHFPCIQBUDH-UHFFFAOYSA-N
XLogP4.44
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The IUPAC name of 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide (CID 155592131) is 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The canonical SMILES for 3-[4-(5-fluoro-2-pyridinyl)-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)cn3)cc1C)C(=O)C2.
What is the InChIKey of 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
The InChIKey is OUHPHFPCIQBUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-15-10-18(20-5-4-19(27)14-29-20)11-16(2)23(15)24-21(30)12-26(13-22(24)31)8-6-17(7-9-26)25(32)28-3/h4-5,10-11,14,17,24H,6-9,12-13H2,1-3H3,(H,28,32).
What are the key properties of 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide?
3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-N-methyl-2,4-dioxospiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 155592131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).