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

C22H23ClF2N4O2 — CID 21428852

IUPAC2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClF2N4O2/c23-19-13-16(25)3-6-18(19)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-4-1-15(24)2-5-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31)
InChIKeyXJEIAUWQGYALQH-UHFFFAOYSA-N
MW448.90 g/mol
LogP2.78
Rot. Bonds5

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

2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (PubChem CID 21428852) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
PubChem CID21428852
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC Name2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClF2N4O2/c23-19-13-16(25)3-6-18(19)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-4-1-15(24)2-5-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31)
InChIKeyXJEIAUWQGYALQH-UHFFFAOYSA-N
XLogP2.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 21428870
2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
CID 21428955
4-fluoro-2-methoxy-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428983
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 56593077
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 42266962
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
2-(2-bromophenyl)-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]acetamide
CID 53393906
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2,5-bis(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 56588029
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]thiophene-2-carboxamide
CID 21428867
2-chloro-N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 54130706
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (CID 21428852) is 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The InChIKey is XJEIAUWQGYALQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c23-19-13-16(25)3-6-18(19)20(30)26-9-12-28-10-7-22(8-11-28)21(31)27-14-29(22)17-4-1-15(24)2-5-17/h1-6,13H,7-12,14H2,(H,26,30)(H,27,31).
What are the key properties of 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide has a molecular weight of 448.90 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is sourced from PubChem (CID 21428852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).