8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H32F2N4O3 — CID 49070725

IUPAC8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(CC(F)F)CC1)C2=O
InChIInChI=1S/C20H32F2N4O3/c1-19(2,3)14-4-6-20(7-5-14)17(28)26(18(29)23-20)13-16(27)25-10-8-24(9-11-25)12-15(21)22/h14-15H,4-13H2,1-3H3,(H,23,29)
InChIKeyNMJRPAVBJMGBAV-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.92
Rot. Bonds4

About 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 49070725) has the molecular formula C20H32F2N4O3 and a molecular weight of 414.50 g/mol. Its IUPAC name is 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID49070725
Molecular FormulaC20H32F2N4O3
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Name8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(CC(F)F)CC1)C2=O
InChIInChI=1S/C20H32F2N4O3/c1-19(2,3)14-4-6-20(7-5-14)17(28)26(18(29)23-20)13-16(27)25-10-8-24(9-11-25)12-15(21)22/h14-15H,4-13H2,1-3H3,(H,23,29)
InChIKeyNMJRPAVBJMGBAV-UHFFFAOYSA-N
XLogP1.92
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 49070725) is 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(CC(F)F)CC1)C2=O.
What is the InChIKey of 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is NMJRPAVBJMGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O3/c1-19(2,3)14-4-6-20(7-5-14)17(28)26(18(29)23-20)13-16(27)25-10-8-24(9-11-25)12-15(21)22/h14-15H,4-13H2,1-3H3,(H,23,29).
What are the key properties of 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 414.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 49070725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).