1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea

C21H23F2N3O — CID 22393479

IUPAC1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea
SMILESO=C(NCCCC1=NCCC1Cc1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O/c22-17-5-3-15(4-6-17)14-16-11-13-24-20(16)2-1-12-25-21(27)26-19-9-7-18(23)8-10-19/h3-10,16H,1-2,11-14H2,(H2,25,26,27)
InChIKeyIFJKRONYBOOQTG-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.57
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea

1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea (PubChem CID 22393479) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea
PubChem CID22393479
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea
SMILESO=C(NCCCC1=NCCC1Cc1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23F2N3O/c22-17-5-3-15(4-6-17)14-16-11-13-24-20(16)2-1-12-25-21(27)26-19-9-7-18(23)8-10-19/h3-10,16H,1-2,11-14H2,(H2,25,26,27)
InChIKeyIFJKRONYBOOQTG-UHFFFAOYSA-N
XLogP4.57
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea (CID 22393479) is 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea is O=C(NCCCC1=NCCC1Cc1ccc(F)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea?
The InChIKey is IFJKRONYBOOQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O/c22-17-5-3-15(4-6-17)14-16-11-13-24-20(16)2-1-12-25-21(27)26-19-9-7-18(23)8-10-19/h3-10,16H,1-2,11-14H2,(H2,25,26,27).
What are the key properties of 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea?
1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea has a molecular weight of 371.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl]propyl]urea is sourced from PubChem (CID 22393479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).