2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C20H18F3N5O5 — CID 156772969

IUPAC2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CC(=O)NCc1ccccn1
InChIInChI=1S/C20H18F3N5O5/c1-19(2)17(30)27(13-6-7-15(28(32)33)14(9-13)20(21,22)23)18(31)26(19)11-16(29)25-10-12-5-3-4-8-24-12/h3-9H,10-11H2,1-2H3,(H,25,29)
InChIKeyLKIRQWUTTMAIFF-UHFFFAOYSA-N
MW465.39 g/mol
LogP2.87
Rot. Bonds6

About 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 156772969) has the molecular formula C20H18F3N5O5 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID156772969
Molecular FormulaC20H18F3N5O5
Molecular Weight465.39 g/mol
Exact Mass465.13
IUPAC Name2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CC(=O)NCc1ccccn1
InChIInChI=1S/C20H18F3N5O5/c1-19(2)17(30)27(13-6-7-15(28(32)33)14(9-13)20(21,22)23)18(31)26(19)11-16(29)25-10-12-5-3-4-8-24-12/h3-9H,10-11H2,1-2H3,(H,25,29)
InChIKeyLKIRQWUTTMAIFF-UHFFFAOYSA-N
XLogP2.87
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 156772969) is 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CC(=O)NCc1ccccn1.
What is the InChIKey of 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is LKIRQWUTTMAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5/c1-19(2)17(30)27(13-6-7-15(28(32)33)14(9-13)20(21,22)23)18(31)26(19)11-16(29)25-10-12-5-3-4-8-24-12/h3-9H,10-11H2,1-2H3,(H,25,29).
What are the key properties of 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 465.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 156772969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).