(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid

C22H24F12N4O8 — CID 159965445

IUPAC(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.CC(C)C[C@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/2C11H12F6N2O4/c2*1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h2*4-5H,3H2,1-2H3,(H,18,23)(H,20,21)/t2*5-/m10/s1
InChIKeyODWHMUWJUSBOQU-JZLFTLSWSA-N
MW700.43 g/mol
LogP3.80
Rot. Bonds8

About (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid

(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid (PubChem CID 159965445) has the molecular formula C22H24F12N4O8 and a molecular weight of 700.43 g/mol. Its IUPAC name is (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
PubChem CID159965445
Molecular FormulaC22H24F12N4O8
Molecular Weight700.43 g/mol
Exact Mass700.14
IUPAC Name(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.CC(C)C[C@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O
InChIInChI=1S/2C11H12F6N2O4/c2*1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h2*4-5H,3H2,1-2H3,(H,18,23)(H,20,21)/t2*5-/m10/s1
InChIKeyODWHMUWJUSBOQU-JZLFTLSWSA-N
XLogP3.80
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.43
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid (CID 159965445) is (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.CC(C)C[C@H](C(=O)O)N1C(=O)NC(C(F)(F)F)(C(F)(F)F)C1=O.
What is the InChIKey of (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is ODWHMUWJUSBOQU-JZLFTLSWSA-N. The full InChI is InChI=1S/2C11H12F6N2O4/c2*1-4(2)3-5(6(20)21)19-7(22)9(10(12,13)14,11(15,16)17)18-8(19)23/h2*4-5H,3H2,1-2H3,(H,18,23)(H,20,21)/t2*5-/m10/s1.
What are the key properties of (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid?
(2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 700.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid;(2S)-2-[2,5-dioxo-4,4-bis(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 159965445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).