1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C13H24F3N3O2 — CID 49134287

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCC(O)(CC)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3O2/c1-3-12(21,4-2)8-17-11(20)18-10-5-6-19(7-10)9-13(14,15)16/h10,21H,3-9H2,1-2H3,(H2,17,18,20)
InChIKeyFCVUJJJFTQPWAL-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.47
Rot. Bonds6

About 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 49134287) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID49134287
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCCC(O)(CC)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3O2/c1-3-12(21,4-2)8-17-11(20)18-10-5-6-19(7-10)9-13(14,15)16/h10,21H,3-9H2,1-2H3,(H2,17,18,20)
InChIKeyFCVUJJJFTQPWAL-UHFFFAOYSA-N
XLogP1.47
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethyl-2-hydroxybutyl)-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

Related Compounds

N-[(1-ethylpiperidin-2-yl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 72108566
1-(1-Hydroxypropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134507
1-(1-Hydroxybutan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134901
(3R)-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971820
(3R)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971821
(3S)-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100579274
(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100579281
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 109923391
1-(1-Hydroxypropan-2-yl)-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109923731
1-(2-Hydroxypropyl)-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109964794
4-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109971173
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109971314

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 49134287) is 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CCC(O)(CC)CNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is FCVUJJJFTQPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-3-12(21,4-2)8-17-11(20)18-10-5-6-19(7-10)9-13(14,15)16/h10,21H,3-9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 311.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 49134287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).