1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea

C24H32FN3O2 — CID 22393291

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H32FN3O2/c1-18(29)21-4-2-5-23(17-21)27-24(30)26-12-3-13-28-14-10-20(11-15-28)16-19-6-8-22(25)9-7-19/h2,4-9,17-18,20,29H,3,10-16H2,1H3,(H2,26,27,30)
InChIKeyKOBFIIUNTXEMCP-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.35
Rot. Bonds8

About 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea (PubChem CID 22393291) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea
PubChem CID22393291
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H32FN3O2/c1-18(29)21-4-2-5-23(17-21)27-24(30)26-12-3-13-28-14-10-20(11-15-28)16-19-6-8-22(25)9-7-19/h2,4-9,17-18,20,29H,3,10-16H2,1H3,(H2,26,27,30)
InChIKeyKOBFIIUNTXEMCP-UHFFFAOYSA-N
XLogP4.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea (CID 22393291) is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea is CC(O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea?
The InChIKey is KOBFIIUNTXEMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-18(29)21-4-2-5-23(17-21)27-24(30)26-12-3-13-28-14-10-20(11-15-28)16-19-6-8-22(25)9-7-19/h2,4-9,17-18,20,29H,3,10-16H2,1H3,(H2,26,27,30).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea?
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea has a molecular weight of 413.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 22393291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).