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

C28H32F3N5O6 — CID 66915829

IUPAC[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 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)N1CCOCC1
InChIInChI=1S/C28H32F3N5O6/c1-17(2)20-6-5-19(36-24(38)27(3,4)35(26(36)40)16-18-7-9-32-10-8-18)15-21(20)33-22(37)23(34-11-13-41-14-12-34)42-25(39)28(29,30)31/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37)
InChIKeyPRKOQMXTHSEVAC-UHFFFAOYSA-N
MW591.59 g/mol
LogP3.65
Rot. Bonds8

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

[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66915829) has the molecular formula C28H32F3N5O6 and a molecular weight of 591.59 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]-1-morpholin-4-yl-2-oxoethyl] 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]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID66915829
Molecular FormulaC28H32F3N5O6
Molecular Weight591.59 g/mol
Exact Mass591.23
IUPAC Name[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 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)N1CCOCC1
InChIInChI=1S/C28H32F3N5O6/c1-17(2)20-6-5-19(36-24(38)27(3,4)35(26(36)40)16-18-7-9-32-10-8-18)15-21(20)33-22(37)23(34-11-13-41-14-12-34)42-25(39)28(29,30)31/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37)
InChIKeyPRKOQMXTHSEVAC-UHFFFAOYSA-N
XLogP3.65
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-1-morpholin-4-yl-2-oxoethyl] 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]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66915829) is [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 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]-1-morpholin-4-yl-2-oxoethyl] 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]-1-morpholin-4-yl-2-oxoethyl] 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)N1CCOCC1.
What is the InChIKey of [2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is PRKOQMXTHSEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O6/c1-17(2)20-6-5-19(36-24(38)27(3,4)35(26(36)40)16-18-7-9-32-10-8-18)15-21(20)33-22(37)23(34-11-13-41-14-12-34)42-25(39)28(29,30)31/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37).
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]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylanilino]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 591.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-morpholin-4-yl-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66915829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).