1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea

C21H26FN3O2 — CID 86967320

IUPAC1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
SMILESCc1ccc(F)c(N2CCCC(NC(=O)NCCc3cccc(O)c3)C2)c1
InChIInChI=1S/C21H26FN3O2/c1-15-7-8-19(22)20(12-15)25-11-3-5-17(14-25)24-21(27)23-10-9-16-4-2-6-18(26)13-16/h2,4,6-8,12-13,17,26H,3,5,9-11,14H2,1H3,(H2,23,24,27)
InChIKeyBKUBYEAHFXSJOV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.35
Rot. Bonds5

About 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea

1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea (PubChem CID 86967320) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
PubChem CID86967320
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
SMILESCc1ccc(F)c(N2CCCC(NC(=O)NCCc3cccc(O)c3)C2)c1
InChIInChI=1S/C21H26FN3O2/c1-15-7-8-19(22)20(12-15)25-11-3-5-17(14-25)24-21(27)23-10-9-16-4-2-6-18(26)13-16/h2,4,6-8,12-13,17,26H,3,5,9-11,14H2,1H3,(H2,23,24,27)
InChIKeyBKUBYEAHFXSJOV-UHFFFAOYSA-N
XLogP3.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 86966890
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111444175
N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
CID 86965404
1-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-N-propylpiperidine-1,4-dicarboxamide
CID 86967402
2-[3-[[[N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111995676

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea?
The IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea (CID 86967320) is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea is Cc1ccc(F)c(N2CCCC(NC(=O)NCCc3cccc(O)c3)C2)c1.
What is the InChIKey of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea?
The InChIKey is BKUBYEAHFXSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15-7-8-19(22)20(12-15)25-11-3-5-17(14-25)24-21(27)23-10-9-16-4-2-6-18(26)13-16/h2,4,6-8,12-13,17,26H,3,5,9-11,14H2,1H3,(H2,23,24,27).
What are the key properties of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea?
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea has a molecular weight of 371.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea is sourced from PubChem (CID 86967320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).