1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H28F3N3O2 — CID 109389927

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O2/c1-10(2)12(22)14(3,4)8-19-13(23)20-11-5-6-21(7-11)9-15(16,17)18/h10-12,22H,5-9H2,1-4H3,(H2,19,20,23)
InChIKeyLSOAFGPZVXGLCD-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds6

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 109389927) has the molecular formula C15H28F3N3O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID109389927
Molecular FormulaC15H28F3N3O2
Molecular Weight339.40 g/mol
Exact Mass339.21
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O2/c1-10(2)12(22)14(3,4)8-19-13(23)20-11-5-6-21(7-11)9-15(16,17)18/h10-12,22H,5-9H2,1-4H3,(H2,19,20,23)
InChIKeyLSOAFGPZVXGLCD-UHFFFAOYSA-N
XLogP1.97
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 109389927) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CC(C)C(O)C(C)(C)CNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is LSOAFGPZVXGLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O2/c1-10(2)12(22)14(3,4)8-19-13(23)20-11-5-6-21(7-11)9-15(16,17)18/h10-12,22H,5-9H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 339.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 109389927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).