1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

C14H18F3N3O4S — CID 58235376

IUPAC1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCCNC(=O)NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O4S/c1-2-18-13(21)19-24-11-6-7-20(9-11)25(22,23)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyMDXQKJSBGMEQCA-LLVKDONJSA-N
MW381.38 g/mol
LogP1.72
Rot. Bonds5

About 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 58235376) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID58235376
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC Name1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCCNC(=O)NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O4S/c1-2-18-13(21)19-24-11-6-7-20(9-11)25(22,23)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyMDXQKJSBGMEQCA-LLVKDONJSA-N
XLogP1.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 58235376) is 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is CCNC(=O)NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is MDXQKJSBGMEQCA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c1-2-18-13(21)19-24-11-6-7-20(9-11)25(22,23)12-5-3-4-10(8-12)14(15,16)17/h3-5,8,11H,2,6-7,9H2,1H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea has a molecular weight of 381.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 58235376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).