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

C22H25ClFN5O2 — CID 21428870

IUPAC2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN5O2/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)
InChIKeyDZWGFUKAASCVIK-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.22
Rot. Bonds5

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

2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide (PubChem CID 21428870) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
PubChem CID21428870
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClFN5O2/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)
InChIKeyDZWGFUKAASCVIK-UHFFFAOYSA-N
XLogP2.22
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.22
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-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
CID 21428955
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
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233
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-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 42266962
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 46939323
8-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 54296121
8-butyl-1-(4-chlorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 123914569

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide (CID 21428870) is 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide is Nc1cc(F)ccc1C(=O)NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
The InChIKey is DZWGFUKAASCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/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).
What are the key properties of 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide?
2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide has a molecular weight of 445.93 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 21428870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).