3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

C26H26F3NO3 — CID 139492704

IUPAC3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(F)F)CC2)CC1=O
InChIInChI=1S/C26H26F3NO3/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)22(15)23-20(31)13-26(14-21(23)32)7-9-30(10-8-26)25(33)24(28)29/h3-6,11-12,23-24H,7-10,13-14H2,1-2H3
InChIKeyCAHBGLOGMQZFGK-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.00
Rot. Bonds3

About 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione

3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492704) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492704
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(F)F)CC2)CC1=O
InChIInChI=1S/C26H26F3NO3/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)22(15)23-20(31)13-26(14-21(23)32)7-9-30(10-8-26)25(33)24(28)29/h3-6,11-12,23-24H,7-10,13-14H2,1-2H3
InChIKeyCAHBGLOGMQZFGK-UHFFFAOYSA-N
XLogP5.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
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-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione (CID 139492704) is 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC2(CCN(C(=O)C(F)F)CC2)CC1=O.
What is the InChIKey of 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is CAHBGLOGMQZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-15-11-18(17-3-5-19(27)6-4-17)12-16(2)22(15)23-20(31)13-26(14-21(23)32)7-9-30(10-8-26)25(33)24(28)29/h3-6,11-12,23-24H,7-10,13-14H2,1-2H3.
What are the key properties of 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione?
3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 457.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroacetyl)-9-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).