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

C24H24F6N4O4 — CID 56593077

IUPAC2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O2.C2HF3O2/c23-15-2-1-3-17(12-15)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)18-5-4-16(24)13-19(18)25;3-2(4,5)1(6)7/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyLFNFETIMJAZZEG-UHFFFAOYSA-N
MW546.47 g/mol
LogP2.90
Rot. Bonds5

About 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

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 (PubChem CID 56593077) has the molecular formula C24H24F6N4O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID56593077
Molecular FormulaC24H24F6N4O4
Molecular Weight546.47 g/mol
Exact Mass546.17
IUPAC Name2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O2.C2HF3O2/c23-15-2-1-3-17(12-15)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)18-5-4-16(24)13-19(18)25;3-2(4,5)1(6)7/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyLFNFETIMJAZZEG-UHFFFAOYSA-N
XLogP2.90
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46939675
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-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428852
N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-methyl-N-(2-methylbenzoyl)benzamide;2,2,2-trifluoroacetic acid
CID 53393901
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
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
N-[2-[1-(3-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46939578
2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 21428870
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]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 53470020
N-[2-[1-(2-fluoro-4-pyridinyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 73099340
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LFNFETIMJAZZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2.C2HF3O2/c23-15-2-1-3-17(12-15)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)18-5-4-16(24)13-19(18)25;3-2(4,5)1(6)7/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 546.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).