N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

C29H37F3N6O5 — CID 11707061

IUPACN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)CN1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N6O3.C2HF3O2/c1-19(2)22-7-6-21(16-23(22)29-24(34)18-31-14-12-30(5)13-15-31)33-25(35)27(3,4)32(26(33)36)17-20-8-10-28-11-9-20;3-2(4,5)1(6)7/h6-11,16,19H,12-15,17-18H2,1-5H3,(H,29,34);(H,6,7)
InChIKeyMCCZQWQZZCUFRQ-UHFFFAOYSA-N
MW606.65 g/mol
LogP3.77
Rot. Bonds7

About N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11707061) has the molecular formula C29H37F3N6O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID11707061
Molecular FormulaC29H37F3N6O5
Molecular Weight606.65 g/mol
Exact Mass606.28
IUPAC NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)CN1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H36N6O3.C2HF3O2/c1-19(2)22-7-6-21(16-23(22)29-24(34)18-31-14-12-30(5)13-15-31)33-25(35)27(3,4)32(26(33)36)17-20-8-10-28-11-9-20;3-2(4,5)1(6)7/h6-11,16,19H,12-15,17-18H2,1-5H3,(H,29,34);(H,6,7)
InChIKeyMCCZQWQZZCUFRQ-UHFFFAOYSA-N
XLogP3.77
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 53.77
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-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 11707061) is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1NC(=O)CN1CCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MCCZQWQZZCUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3.C2HF3O2/c1-19(2)22-7-6-21(16-23(22)29-24(34)18-31-14-12-30(5)13-15-31)33-25(35)27(3,4)32(26(33)36)17-20-8-10-28-11-9-20;3-2(4,5)1(6)7/h6-11,16,19H,12-15,17-18H2,1-5H3,(H,29,34);(H,6,7).
What are the key properties of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-propan-2-ylphenyl]-2-(4-methylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11707061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).