N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H19F4N7O3 — CID 118393557

IUPACN-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H19F4N7O3/c1-36-8-7-19(35-36)15-9-16(18(27)10-17(15)26(28,29)30)24(39)33-20-11-31-21(13-37-22(38)12-32-25(37)40)34-23(20)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,32,40)(H,33,39)
InChIKeyWLZVWXUHEYDGFF-UHFFFAOYSA-N
MW553.48 g/mol
LogP4.01
Rot. Bonds6

About N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393557) has the molecular formula C26H19F4N7O3 and a molecular weight of 553.48 g/mol. Its IUPAC name is N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393557
Molecular FormulaC26H19F4N7O3
Molecular Weight553.48 g/mol
Exact Mass553.15
IUPAC NameN-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H19F4N7O3/c1-36-8-7-19(35-36)15-9-16(18(27)10-17(15)26(28,29)30)24(39)33-20-11-31-21(13-37-22(38)12-32-25(37)40)34-23(20)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,32,40)(H,33,39)
InChIKeyWLZVWXUHEYDGFF-UHFFFAOYSA-N
XLogP4.01
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393557) is N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4C(=O)CNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is WLZVWXUHEYDGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O3/c1-36-8-7-19(35-36)15-9-16(18(27)10-17(15)26(28,29)30)24(39)33-20-11-31-21(13-37-22(38)12-32-25(37)40)34-23(20)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,32,40)(H,33,39).
What are the key properties of N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 553.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).