8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C25H24ClFN4O — CID 54296121

IUPAC8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(F)cc2)C12CCN(Cc1cc(-c3ccc(Cl)cc3)ccn1)CC2
InChIInChI=1S/C25H24ClFN4O/c26-20-3-1-18(2-4-20)19-9-12-28-22(15-19)16-30-13-10-25(11-14-30)24(32)29-17-31(25)23-7-5-21(27)6-8-23/h1-9,12,15H,10-11,13-14,16-17H2,(H,29,32)
InChIKeySAXOSVPTEDSWAY-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.47
Rot. Bonds4

About 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 54296121) has the molecular formula C25H24ClFN4O and a molecular weight of 450.95 g/mol. Its IUPAC name is 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID54296121
Molecular FormulaC25H24ClFN4O
Molecular Weight450.95 g/mol
Exact Mass450.16
IUPAC Name8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(F)cc2)C12CCN(Cc1cc(-c3ccc(Cl)cc3)ccn1)CC2
InChIInChI=1S/C25H24ClFN4O/c26-20-3-1-18(2-4-20)19-9-12-28-22(15-19)16-30-13-10-25(11-14-30)24(32)29-17-31(25)23-7-5-21(27)6-8-23/h1-9,12,15H,10-11,13-14,16-17H2,(H,29,32)
InChIKeySAXOSVPTEDSWAY-UHFFFAOYSA-N
XLogP4.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 54296121) is 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccc(F)cc2)C12CCN(Cc1cc(-c3ccc(Cl)cc3)ccn1)CC2.
What is the InChIKey of 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is SAXOSVPTEDSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O/c26-20-3-1-18(2-4-20)19-9-12-28-22(15-19)16-30-13-10-25(11-14-30)24(32)29-17-31(25)23-7-5-21(27)6-8-23/h1-9,12,15H,10-11,13-14,16-17H2,(H,29,32).
What are the key properties of 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 450.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 54296121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).