1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

C17H22FN3O3 — CID 75426016

IUPAC1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1ccc(F)c(-n2cccc2)c1
InChIInChI=1S/C17H22FN3O3/c1-17(7-10-22,12-24-2)20-16(23)19-13-5-6-14(18)15(11-13)21-8-3-4-9-21/h3-6,8-9,11,22H,7,10,12H2,1-2H3,(H2,19,20,23)
InChIKeyIEMHMWYXLGAFPD-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.53
Rot. Bonds7

About 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea

1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (PubChem CID 75426016) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
PubChem CID75426016
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
SMILESCOCC(C)(CCO)NC(=O)Nc1ccc(F)c(-n2cccc2)c1
InChIInChI=1S/C17H22FN3O3/c1-17(7-10-22,12-24-2)20-16(23)19-13-5-6-14(18)15(11-13)21-8-3-4-9-21/h3-6,8-9,11,22H,7,10,12H2,1-2H3,(H2,19,20,23)
InChIKeyIEMHMWYXLGAFPD-UHFFFAOYSA-N
XLogP2.53
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea with MolForge

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Related Compounds

1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 84586741
1-(3-bromo-5-fluorophenyl)-3-[(2R)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]urea
CID 97224068
1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 97019630
1-(4-fluoro-2-methylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967721
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 111967704
4-chloro-2-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110003172
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluoro-3-pyrrol-1-ylphenyl)urea
CID 71992198
N-(4-fluoro-3-pyrrol-1-ylphenyl)-4-methyloxane-4-carboxamide
CID 71878315
4-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002940
2-chloro-3-fluoro-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)benzamide
CID 110002736
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea (CID 75426016) is 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is COCC(C)(CCO)NC(=O)Nc1ccc(F)c(-n2cccc2)c1.
What is the InChIKey of 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
The InChIKey is IEMHMWYXLGAFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-17(7-10-22,12-24-2)20-16(23)19-13-5-6-14(18)15(11-13)21-8-3-4-9-21/h3-6,8-9,11,22H,7,10,12H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea?
1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea has a molecular weight of 335.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 75426016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).