1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C16H23F3N2O3 — CID 111455621

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOCC(NC(=O)NC(C)C(C)CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O3/c1-10(8-22)11(2)20-15(23)21-14(9-24-3)12-5-4-6-13(7-12)16(17,18)19/h4-7,10-11,14,22H,8-9H2,1-3H3,(H2,20,21,23)
InChIKeyKXWRJEZFFCIFIG-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.71
Rot. Bonds7

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 111455621) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID111455621
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOCC(NC(=O)NC(C)C(C)CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O3/c1-10(8-22)11(2)20-15(23)21-14(9-24-3)12-5-4-6-13(7-12)16(17,18)19/h4-7,10-11,14,22H,8-9H2,1-3H3,(H2,20,21,23)
InChIKeyKXWRJEZFFCIFIG-UHFFFAOYSA-N
XLogP2.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-methoxy-1-phenylethyl)urea
CID 111455158
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(2R)-N-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95771540
3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 86970872
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86972447
N-[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]oxazinane-2-carboxamide
CID 124847956
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
1-cyclohexyl-3-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-prop-2-ynylurea
CID 95771613
2-(2-methoxyethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78913899
6-(furan-2-yl)-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 86970868
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 111455621) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is COCC(NC(=O)NC(C)C(C)CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is KXWRJEZFFCIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-10(8-22)11(2)20-15(23)21-14(9-24-3)12-5-4-6-13(7-12)16(17,18)19/h4-7,10-11,14,22H,8-9H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 348.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 111455621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).