1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one

C25H26F4N6O — CID 121299660

IUPAC1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one
SMILESCN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(N3CCNC3=O)c3ccccc23)CC1
InChIInChI=1S/C25H26F4N6O/c1-33(15-16-6-7-17(26)14-21(16)25(27,28)29)18-8-11-34(12-9-18)22-19-4-2-3-5-20(19)23(32-31-22)35-13-10-30-24(35)36/h2-7,14,18H,8-13,15H2,1H3,(H,30,36)
InChIKeyWDGRHELRSHIJFG-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one

1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one (PubChem CID 121299660) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one
PubChem CID121299660
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one
SMILESCN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(N3CCNC3=O)c3ccccc23)CC1
InChIInChI=1S/C25H26F4N6O/c1-33(15-16-6-7-17(26)14-21(16)25(27,28)29)18-8-11-34(12-9-18)22-19-4-2-3-5-20(19)23(32-31-22)35-13-10-30-24(35)36/h2-7,14,18H,8-13,15H2,1H3,(H,30,36)
InChIKeyWDGRHELRSHIJFG-UHFFFAOYSA-N
XLogP4.42
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one?
The IUPAC name of 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one (CID 121299660) is 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one is CN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(N3CCNC3=O)c3ccccc23)CC1.
What is the InChIKey of 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one?
The InChIKey is WDGRHELRSHIJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-33(15-16-6-7-17(26)14-21(16)25(27,28)29)18-8-11-34(12-9-18)22-19-4-2-3-5-20(19)23(32-31-22)35-13-10-30-24(35)36/h2-7,14,18H,8-13,15H2,1H3,(H,30,36).
What are the key properties of 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one?
1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one has a molecular weight of 502.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]imidazolidin-2-one is sourced from PubChem (CID 121299660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).