2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C21H27ClFN5O3 — CID 37385902

IUPAC2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C21H27ClFN5O3/c22-17-12-16(23)5-4-15(17)13-26-8-10-27(11-9-26)14-18(29)25-28-19(30)21(24-20(28)31)6-2-1-3-7-21/h4-5,12H,1-3,6-11,13-14H2,(H,24,31)(H,25,29)
InChIKeyWXCVCYRZLHHMCD-UHFFFAOYSA-N
MW451.93 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 37385902) has the molecular formula C21H27ClFN5O3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID37385902
Molecular FormulaC21H27ClFN5O3
Molecular Weight451.93 g/mol
Exact Mass451.18
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C21H27ClFN5O3/c22-17-12-16(23)5-4-15(17)13-26-8-10-27(11-9-26)14-18(29)25-28-19(30)21(24-20(28)31)6-2-1-3-7-21/h4-5,12H,1-3,6-11,13-14H2,(H,24,31)(H,25,29)
InChIKeyWXCVCYRZLHHMCD-UHFFFAOYSA-N
XLogP1.88
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
(2,4-dichlorophenyl)methyl-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylazanium
CID 8538402
N-(2-chloro-4-fluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 2701817
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 55504513
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methylphenyl)acetamide
CID 17446177
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 46444650
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344
N-[1-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
CID 55850667
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 24585854
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
CID 8687959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 37385902) is 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is O=C(CN1CCN(Cc2ccc(F)cc2Cl)CC1)NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is WXCVCYRZLHHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O3/c22-17-12-16(23)5-4-15(17)13-26-8-10-27(11-9-26)14-18(29)25-28-19(30)21(24-20(28)31)6-2-1-3-7-21/h4-5,12H,1-3,6-11,13-14H2,(H,24,31)(H,25,29).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 451.93 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 37385902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).