8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C29H31F2N3O2 — CID 44532028

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(O)cc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H31F2N3O2/c30-23-7-3-21(4-8-23)27(22-5-9-24(31)10-6-22)2-1-17-33-18-15-29(16-19-33)28(36)32-20-34(29)25-11-13-26(35)14-12-25/h3-14,27,35H,1-2,15-20H2,(H,32,36)
InChIKeyZZZJENGKAQHRGW-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.01
Rot. Bonds7

About 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 44532028) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID44532028
Molecular FormulaC29H31F2N3O2
Molecular Weight491.58 g/mol
Exact Mass491.24
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccc(O)cc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C29H31F2N3O2/c30-23-7-3-21(4-8-23)27(22-5-9-24(31)10-6-22)2-1-17-33-18-15-29(16-19-33)28(36)32-20-34(29)25-11-13-26(35)14-12-25/h3-14,27,35H,1-2,15-20H2,(H,32,36)
InChIKeyZZZJENGKAQHRGW-UHFFFAOYSA-N
XLogP5.01
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 44532028) is 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccc(O)cc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZZZJENGKAQHRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O2/c30-23-7-3-21(4-8-23)27(22-5-9-24(31)10-6-22)2-1-17-33-18-15-29(16-19-33)28(36)32-20-34(29)25-11-13-26(35)14-12-25/h3-14,27,35H,1-2,15-20H2,(H,32,36).
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 491.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)butyl]-1-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 44532028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).