1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione

C19H28F3N3O6S — CID 161454891

IUPAC1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione
SMILESCC(C)C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)on1
InChIInChI=1S/C19H28F3N3O6S/c1-13(2)8-14(15-9-17(31-24-15)30-12-19(20,21)22)11-32(28,29)7-5-3-4-6-25-10-16(26)23-18(25)27/h9,13-14H,3-8,10-12H2,1-2H3,(H,23,26,27)/t14-/m0/s1
InChIKeyWBAGKXNONHDGFY-AWEZNQCLSA-N
MW483.51 g/mol
LogP2.88
Rot. Bonds13

About 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione

1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione (PubChem CID 161454891) has the molecular formula C19H28F3N3O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione
PubChem CID161454891
Molecular FormulaC19H28F3N3O6S
Molecular Weight483.51 g/mol
Exact Mass483.17
IUPAC Name1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione
SMILESCC(C)C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)on1
InChIInChI=1S/C19H28F3N3O6S/c1-13(2)8-14(15-9-17(31-24-15)30-12-19(20,21)22)11-32(28,29)7-5-3-4-6-25-10-16(26)23-18(25)27/h9,13-14H,3-8,10-12H2,1-2H3,(H,23,26,27)/t14-/m0/s1
InChIKeyWBAGKXNONHDGFY-AWEZNQCLSA-N
XLogP2.88
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione (CID 161454891) is 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione is CC(C)C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)on1.
What is the InChIKey of 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione?
The InChIKey is WBAGKXNONHDGFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28F3N3O6S/c1-13(2)8-14(15-9-17(31-24-15)30-12-19(20,21)22)11-32(28,29)7-5-3-4-6-25-10-16(26)23-18(25)27/h9,13-14H,3-8,10-12H2,1-2H3,(H,23,26,27)/t14-/m0/s1.
What are the key properties of 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione?
1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione has a molecular weight of 483.51 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-4-methyl-2-[5-(2,2,2-trifluoroethoxy)-1,2-oxazol-3-yl]pentyl]sulfonylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161454891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).