4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 154886695

IUPAC4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC(C(=O)N2CCCC(C(=O)c3nccn3C)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12(2)22-11-14(9-15(22)23)18(25)21-7-4-5-13(10-21)16(24)17-19-6-8-20(17)3;3-2(4,5)1(6)7/h6,8,12-14H,4-5,7,9-11H2,1-3H3;(H,6,7)
InChIKeyJJUNPNKPTQUHAZ-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.73
Rot. Bonds4

About 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 154886695) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID154886695
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC(C(=O)N2CCCC(C(=O)c3nccn3C)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-12(2)22-11-14(9-15(22)23)18(25)21-7-4-5-13(10-21)16(24)17-19-6-8-20(17)3;3-2(4,5)1(6)7/h6,8,12-14H,4-5,7,9-11H2,1-3H3;(H,6,7)
InChIKeyJJUNPNKPTQUHAZ-UHFFFAOYSA-N
XLogP1.73
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 154886695) is 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)N1CC(C(=O)N2CCCC(C(=O)c3nccn3C)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JJUNPNKPTQUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-12(2)22-11-14(9-15(22)23)18(25)21-7-4-5-13(10-21)16(24)17-19-6-8-20(17)3;3-2(4,5)1(6)7/h6,8,12-14H,4-5,7,9-11H2,1-3H3;(H,6,7).
What are the key properties of 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).