4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one

C28H28F2N2O — CID 68965082

IUPAC4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC2(CCc3ncccc32)CC1
InChIInChI=1S/C28H28F2N2O/c29-22-7-3-20(4-8-22)24(21-5-9-23(30)10-6-21)11-12-27(33)32-18-15-28(16-19-32)14-13-26-25(28)2-1-17-31-26/h1-10,17,24H,11-16,18-19H2
InChIKeyDGEINWDMJYHAAZ-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.78
Rot. Bonds5

About 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one

4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one (PubChem CID 68965082) has the molecular formula C28H28F2N2O and a molecular weight of 446.54 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one
PubChem CID68965082
Molecular FormulaC28H28F2N2O
Molecular Weight446.54 g/mol
Exact Mass446.22
IUPAC Name4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one
SMILESO=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC2(CCc3ncccc32)CC1
InChIInChI=1S/C28H28F2N2O/c29-22-7-3-20(4-8-22)24(21-5-9-23(30)10-6-21)11-12-27(33)32-18-15-28(16-19-32)14-13-26-25(28)2-1-17-31-26/h1-10,17,24H,11-16,18-19H2
InChIKeyDGEINWDMJYHAAZ-UHFFFAOYSA-N
XLogP5.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one?
The IUPAC name of 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one (CID 68965082) is 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one is O=C(CCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC2(CCc3ncccc32)CC1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one?
The InChIKey is DGEINWDMJYHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O/c29-22-7-3-20(4-8-22)24(21-5-9-23(30)10-6-21)11-12-27(33)32-18-15-28(16-19-32)14-13-26-25(28)2-1-17-31-26/h1-10,17,24H,11-16,18-19H2.
What are the key properties of 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one?
4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one has a molecular weight of 446.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-1-spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1'-ylbutan-1-one is sourced from PubChem (CID 68965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).