3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide

C22H23F3N4O2 — CID 53393916

IUPAC3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31)
InChIKeyXAPVAKKLQGLNOY-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.26
Rot. Bonds5

About 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide

3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (PubChem CID 53393916) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
PubChem CID53393916
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31)
InChIKeyXAPVAKKLQGLNOY-UHFFFAOYSA-N
XLogP2.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (CID 53393916) is 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The InChIKey is XAPVAKKLQGLNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31).
What are the key properties of 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide has a molecular weight of 432.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is sourced from PubChem (CID 53393916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).