N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide

C22H23F3N4O2 — CID 46939324

IUPACN-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H23F3N4O2/c23-16-3-1-15(2-4-16)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-5-6-18(24)19(25)13-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31)
InChIKeyXFGKFNGSCUSDRY-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.26
Rot. Bonds5

About N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide

N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide (PubChem CID 46939324) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
PubChem CID46939324
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC NameN-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1
InChIInChI=1S/C22H23F3N4O2/c23-16-3-1-15(2-4-16)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-5-6-18(24)19(25)13-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31)
InChIKeyXFGKFNGSCUSDRY-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 N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide (CID 46939324) is N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The InChIKey is XFGKFNGSCUSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-16-3-1-15(2-4-16)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-5-6-18(24)19(25)13-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31).
What are the key properties of N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide 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 N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 46939324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).