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

C22H28ClF2N5O3 — CID 21428955

IUPAC2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
SMILESCl.Nc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.O
InChIInChI=1S/C22H25F2N5O2.ClH.H2O/c23-15-1-4-17(5-2-15)29-14-27-21(31)22(29)7-10-28(11-8-22)12-9-26-20(30)18-6-3-16(24)13-19(18)25;;/h1-6,13H,7-12,14,25H2,(H,26,30)(H,27,31);1H;1H2
InChIKeyREQRVCQXWLCWSQ-UHFFFAOYSA-N
MW483.95 g/mol
LogP1.30
Rot. Bonds5

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

2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride (PubChem CID 21428955) has the molecular formula C22H28ClF2N5O3 and a molecular weight of 483.95 g/mol. Its IUPAC name is 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
PubChem CID21428955
Molecular FormulaC22H28ClF2N5O3
Molecular Weight483.95 g/mol
Exact Mass483.18
IUPAC Name2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
SMILESCl.Nc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.O
InChIInChI=1S/C22H25F2N5O2.ClH.H2O/c23-15-1-4-17(5-2-15)29-14-27-21(31)22(29)7-10-28(11-8-22)12-9-26-20(30)18-6-3-16(24)13-19(18)25;;/h1-6,13H,7-12,14,25H2,(H,26,30)(H,27,31);1H;1H2
InChIKeyREQRVCQXWLCWSQ-UHFFFAOYSA-N
XLogP1.30
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-chloro-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428852
4-fluoro-2-methoxy-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428983
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-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 21428879
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
4-amino-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-3-(trifluoromethoxy)benzamide;2,2,2-trifluoroacetic acid
CID 53470030
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]thiophene-2-carboxamide
CID 21428867
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium chloride
CID 10321888

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride?
The IUPAC name of 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) is 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride.
What is the SMILES notation for 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride?
The canonical SMILES for 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride is Cl.Nc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.O.
What is the InChIKey of 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride?
The InChIKey is REQRVCQXWLCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2.ClH.H2O/c23-15-1-4-17(5-2-15)29-14-27-21(31)22(29)7-10-28(11-8-22)12-9-26-20(30)18-6-3-16(24)13-19(18)25;;/h1-6,13H,7-12,14,25H2,(H,26,30)(H,27,31);1H;1H2.
What are the key properties of 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride?
2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride has a molecular weight of 483.95 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride is sourced from PubChem (CID 21428955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).