8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H30F2N4O — CID 12763863

IUPAC8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H30F2N4O/c29-22-7-11-24(12-8-22)33(25-13-9-23(30)10-14-25)18-4-17-32-19-15-28(16-20-32)27(35)31-21-34(28)26-5-2-1-3-6-26/h1-3,5-14H,4,15-21H2,(H,31,35)
InChIKeyCYWWKZIFXRGVMR-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.92
Rot. Bonds7

About 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 12763863) has the molecular formula C28H30F2N4O and a molecular weight of 476.57 g/mol. Its IUPAC name is 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID12763863
Molecular FormulaC28H30F2N4O
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H30F2N4O/c29-22-7-11-24(12-8-22)33(25-13-9-23(30)10-14-25)18-4-17-32-19-15-28(16-20-32)27(35)31-21-34(28)26-5-2-1-3-6-26/h1-3,5-14H,4,15-21H2,(H,31,35)
InChIKeyCYWWKZIFXRGVMR-UHFFFAOYSA-N
XLogP4.92
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 12763863) is 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is CYWWKZIFXRGVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O/c29-22-7-11-24(12-8-22)33(25-13-9-23(30)10-14-25)18-4-17-32-19-15-28(16-20-32)27(35)31-21-34(28)26-5-2-1-3-6-26/h1-3,5-14H,4,15-21H2,(H,31,35).
What are the key properties of 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 476.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 12763863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).