3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C22H27F3N4O3 — CID 32746601

IUPAC3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)16-5-3-6-17(15-16)27-11-13-28(14-12-27)18(30)7-4-10-29-19(31)21(26-20(29)32)8-1-2-9-21/h3,5-6,15H,1-2,4,7-14H2,(H,26,32)
InChIKeyYCSHJJDXERNETD-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.00
Rot. Bonds5

About 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 32746601) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID32746601
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H27F3N4O3/c23-22(24,25)16-5-3-6-17(15-16)27-11-13-28(14-12-27)18(30)7-4-10-29-19(31)21(26-20(29)32)8-1-2-9-21/h3,5-6,15H,1-2,4,7-14H2,(H,26,32)
InChIKeyYCSHJJDXERNETD-UHFFFAOYSA-N
XLogP3.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 18081601
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 24536933
(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484743
2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-6-phenylpyridazin-3-one
CID 16884528
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
12-methyl-10-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893601
N-cyclopropyl-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 55594132
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4,8-trione
CID 75392176

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 32746601) is 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YCSHJJDXERNETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c23-22(24,25)16-5-3-6-17(15-16)27-11-13-28(14-12-27)18(30)7-4-10-29-19(31)21(26-20(29)32)8-1-2-9-21/h3,5-6,15H,1-2,4,7-14H2,(H,26,32).
What are the key properties of 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 452.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 32746601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).