1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride

C13H19ClFN3O2 — CID 154903223

IUPAC1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
SMILESCc1ccc(NC(=O)N[C@@H]2CNCC[C@H]2O)cc1F.Cl
InChIInChI=1S/C13H18FN3O2.ClH/c1-8-2-3-9(6-10(8)14)16-13(19)17-11-7-15-5-4-12(11)18;/h2-3,6,11-12,15,18H,4-5,7H2,1H3,(H2,16,17,19);1H/t11-,12-;/m1./s1
InChIKeyVTVDTMACQJZIQY-MNMPKAIFSA-N
MW303.77 g/mol
LogP1.40
Rot. Bonds2

About 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride

1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride (PubChem CID 154903223) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
PubChem CID154903223
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.77 g/mol
Exact Mass303.11
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
SMILESCc1ccc(NC(=O)N[C@@H]2CNCC[C@H]2O)cc1F.Cl
InChIInChI=1S/C13H18FN3O2.ClH/c1-8-2-3-9(6-10(8)14)16-13(19)17-11-7-15-5-4-12(11)18;/h2-3,6,11-12,15,18H,4-5,7H2,1H3,(H2,16,17,19);1H/t11-,12-;/m1./s1
InChIKeyVTVDTMACQJZIQY-MNMPKAIFSA-N
XLogP1.40
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride (CID 154903223) is 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride is Cc1ccc(NC(=O)N[C@@H]2CNCC[C@H]2O)cc1F.Cl.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The InChIKey is VTVDTMACQJZIQY-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H18FN3O2.ClH/c1-8-2-3-9(6-10(8)14)16-13(19)17-11-7-15-5-4-12(11)18;/h2-3,6,11-12,15,18H,4-5,7H2,1H3,(H2,16,17,19);1H/t11-,12-;/m1./s1.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride has a molecular weight of 303.77 g/mol, XLogP of 1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 154903223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).