pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C24H27F4N3O2 — CID 44598820

IUPACpyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1
InChIInChI=1S/C24H27F4N3O2/c25-22(26)24(27,28)33-20-4-2-1-3-19(20)17-30-13-7-23(8-14-30)9-15-31(16-10-23)21(32)18-5-11-29-12-6-18/h1-6,11-12,22H,7-10,13-17H2
InChIKeyZQYTURKIACTXPU-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.84
Rot. Bonds6

About pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 44598820) has the molecular formula C24H27F4N3O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Namepyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID44598820
Molecular FormulaC24H27F4N3O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Namepyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESO=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1
InChIInChI=1S/C24H27F4N3O2/c25-22(26)24(27,28)33-20-4-2-1-3-19(20)17-30-13-7-23(8-14-30)9-15-31(16-10-23)21(32)18-5-11-29-12-6-18/h1-6,11-12,22H,7-10,13-17H2
InChIKeyZQYTURKIACTXPU-UHFFFAOYSA-N
XLogP4.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 44598820) is pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1.
What is the InChIKey of pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is ZQYTURKIACTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O2/c25-22(26)24(27,28)33-20-4-2-1-3-19(20)17-30-13-7-23(8-14-30)9-15-31(16-10-23)21(32)18-5-11-29-12-6-18/h1-6,11-12,22H,7-10,13-17H2.
What are the key properties of pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 465.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-[9-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 44598820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).