3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide

C20H23F3N4O5 — CID 55664217

IUPAC3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCN1C(=O)NC2(CCCCC2)C1=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H23F3N4O5/c21-20(22,23)13-25(12-14-6-2-3-7-15(14)27(31)32)16(28)8-11-26-17(29)19(24-18(26)30)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,24,30)
InChIKeyMKGBQJFHWHVTKW-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.13
Rot. Bonds7

About 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide

3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 55664217) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID55664217
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCN1C(=O)NC2(CCCCC2)C1=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C20H23F3N4O5/c21-20(22,23)13-25(12-14-6-2-3-7-15(14)27(31)32)16(28)8-11-26-17(29)19(24-18(26)30)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,24,30)
InChIKeyMKGBQJFHWHVTKW-UHFFFAOYSA-N
XLogP3.13
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 55664217) is 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MKGBQJFHWHVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5/c21-20(22,23)13-25(12-14-6-2-3-7-15(14)27(31)32)16(28)8-11-26-17(29)19(24-18(26)30)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,24,30).
What are the key properties of 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide?
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 456.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 55664217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).