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

C15H18F3N3O4S — CID 58235423

IUPAC1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESO=C(NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CC1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-13(8-10)26(23,24)21-7-6-12(9-21)25-20-14(22)19-11-4-5-11/h1-3,8,11-12H,4-7,9H2,(H2,19,20,22)
InChIKeyBNRQDCSXXVQHMB-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.86
Rot. Bonds5

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

1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 58235423) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID58235423
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESO=C(NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CC1
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-13(8-10)26(23,24)21-7-6-12(9-21)25-20-14(22)19-11-4-5-11/h1-3,8,11-12H,4-7,9H2,(H2,19,20,22)
InChIKeyBNRQDCSXXVQHMB-UHFFFAOYSA-N
XLogP1.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.86
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-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 58235423) is 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is O=C(NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is BNRQDCSXXVQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c16-15(17,18)10-2-1-3-13(8-10)26(23,24)21-7-6-12(9-21)25-20-14(22)19-11-4-5-11/h1-3,8,11-12H,4-7,9H2,(H2,19,20,22).
What are the key properties of 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea has a molecular weight of 393.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 58235423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).