3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea

C18H18F4N2O3 — CID 60526456

IUPAC3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H18F4N2O3/c1-24(17(26)23-14-6-4-13(19)5-7-14)10-15(25)11-27-16-8-2-12(3-9-16)18(20,21)22/h2-9,15,25H,10-11H2,1H3,(H,23,26)
InChIKeyPQPXIBVVGRRWET-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.75
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea

3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea (PubChem CID 60526456) has the molecular formula C18H18F4N2O3 and a molecular weight of 386.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
PubChem CID60526456
Molecular FormulaC18H18F4N2O3
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Name3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
SMILESCN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H18F4N2O3/c1-24(17(26)23-14-6-4-13(19)5-7-14)10-15(25)11-27-16-8-2-12(3-9-16)18(20,21)22/h2-9,15,25H,10-11H2,1H3,(H,23,26)
InChIKeyPQPXIBVVGRRWET-UHFFFAOYSA-N
XLogP3.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
CID 119740676
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119740691
3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 52732451
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]-N,2-dimethylpropanamide
CID 111635190
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
N-tert-butyl-2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]acetamide
CID 110882203
1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methyl-3-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]urea
CID 166195939
N-[2-[[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 95787904

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea (CID 60526456) is 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea is CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
The InChIKey is PQPXIBVVGRRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3/c1-24(17(26)23-14-6-4-13(19)5-7-14)10-15(25)11-27-16-8-2-12(3-9-16)18(20,21)22/h2-9,15,25H,10-11H2,1H3,(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea?
3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea has a molecular weight of 386.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea is sourced from PubChem (CID 60526456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).