1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C15H28F3N3O2 — CID 111121003

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O2/c1-4-11(2)14(3,23)9-20-13(22)19-7-12-5-6-21(8-12)10-15(16,17)18/h11-12,23H,4-10H2,1-3H3,(H2,19,20,22)
InChIKeyWQNLMRNVNISIBC-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.97
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 111121003) has the molecular formula C15H28F3N3O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID111121003
Molecular FormulaC15H28F3N3O2
Molecular Weight339.40 g/mol
Exact Mass339.21
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O2/c1-4-11(2)14(3,23)9-20-13(22)19-7-12-5-6-21(8-12)10-15(16,17)18/h11-12,23H,4-10H2,1-3H3,(H2,19,20,22)
InChIKeyWQNLMRNVNISIBC-UHFFFAOYSA-N
XLogP1.97
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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

1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111454527
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
CID 61244678
1-(2-hydroxy-2,3-dimethylpentyl)-3-(3,3,3-trifluoropropyl)urea
CID 111509227
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 111121003) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CCC(C)C(C)(O)CNC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is WQNLMRNVNISIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O2/c1-4-11(2)14(3,23)9-20-13(22)19-7-12-5-6-21(8-12)10-15(16,17)18/h11-12,23H,4-10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 339.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 111121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).