2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H19F3N6O2 — CID 56509490

IUPAC2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CN2C(=O)NC(c3ccccc3)(C(F)(F)F)C2=O)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)20(16-6-2-1-3-7-16)18(31)30(19(32)27-20)14-28-9-11-29(12-10-28)17-15(13-25)5-4-8-26-17/h1-8H,9-12,14H2,(H,27,32)
InChIKeyVPZVHSUTXVVPIE-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 56509490) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID56509490
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CN2C(=O)NC(c3ccccc3)(C(F)(F)F)C2=O)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)20(16-6-2-1-3-7-16)18(31)30(19(32)27-20)14-28-9-11-29(12-10-28)17-15(13-25)5-4-8-26-17/h1-8H,9-12,14H2,(H,27,32)
InChIKeyVPZVHSUTXVVPIE-UHFFFAOYSA-N
XLogP2.04
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 56509490) is 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CN2C(=O)NC(c3ccccc3)(C(F)(F)F)C2=O)CC1.
What is the InChIKey of 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VPZVHSUTXVVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)20(16-6-2-1-3-7-16)18(31)30(19(32)27-20)14-28-9-11-29(12-10-28)17-15(13-25)5-4-8-26-17/h1-8H,9-12,14H2,(H,27,32).
What are the key properties of 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 444.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56509490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).