[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate

C29H34F3N5O5 — CID 66915831

IUPAC[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(OC(=O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C29H34F3N5O5/c1-18(2)21-9-8-20(37-25(39)28(3,4)36(27(37)41)17-19-10-12-33-13-11-19)16-22(21)34-23(38)24(35-14-6-5-7-15-35)42-26(40)29(30,31)32/h8-13,16,18,24H,5-7,14-15,17H2,1-4H3,(H,34,38)
InChIKeySEFZRCQBEDVSCO-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.81
Rot. Bonds8

About [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate

[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate (PubChem CID 66915831) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate
PubChem CID66915831
Molecular FormulaC29H34F3N5O5
Molecular Weight589.62 g/mol
Exact Mass589.25
IUPAC Name[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(OC(=O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C29H34F3N5O5/c1-18(2)21-9-8-20(37-25(39)28(3,4)36(27(37)41)17-19-10-12-33-13-11-19)16-22(21)34-23(38)24(35-14-6-5-7-15-35)42-26(40)29(30,31)32/h8-13,16,18,24H,5-7,14-15,17H2,1-4H3,(H,34,38)
InChIKeySEFZRCQBEDVSCO-UHFFFAOYSA-N
XLogP4.81
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
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 [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate (CID 66915831) is [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate is CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)C(OC(=O)C(F)(F)F)N1CCCCC1.
What is the InChIKey of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate?
The InChIKey is SEFZRCQBEDVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-18(2)21-9-8-20(37-25(39)28(3,4)36(27(37)41)17-19-10-12-33-13-11-19)16-22(21)34-23(38)24(35-14-6-5-7-15-35)42-26(40)29(30,31)32/h8-13,16,18,24H,5-7,14-15,17H2,1-4H3,(H,34,38).
What are the key properties of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate?
[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate has a molecular weight of 589.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-2-oxo-1-piperidin-1-ylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66915831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).