1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea

C24H29F2N3O — CID 68826558

IUPAC1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea
SMILESO=C(NCCCN1C[C@H]2CC[C@@H]1[C@H](Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C24H29F2N3O/c25-20-5-2-17(3-6-20)14-19-15-18-4-11-23(19)29(16-18)13-1-12-27-24(30)28-22-9-7-21(26)8-10-22/h2-3,5-10,18-19,23H,1,4,11-16H2,(H2,27,28,30)/t18-,19+,23+/m0/s1
InChIKeyJMLUWSBAQTVHFC-YCRNBWNJSA-N
MW413.51 g/mol
LogP4.82
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea

1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea (PubChem CID 68826558) has the molecular formula C24H29F2N3O and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea
PubChem CID68826558
Molecular FormulaC24H29F2N3O
Molecular Weight413.51 g/mol
Exact Mass413.23
IUPAC Name1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea
SMILESO=C(NCCCN1C[C@H]2CC[C@@H]1[C@H](Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C24H29F2N3O/c25-20-5-2-17(3-6-20)14-19-15-18-4-11-23(19)29(16-18)13-1-12-27-24(30)28-22-9-7-21(26)8-10-22/h2-3,5-10,18-19,23H,1,4,11-16H2,(H2,27,28,30)/t18-,19+,23+/m0/s1
InChIKeyJMLUWSBAQTVHFC-YCRNBWNJSA-N
XLogP4.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.82
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-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea (CID 68826558) is 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea is O=C(NCCCN1C[C@H]2CC[C@@H]1[C@H](Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea?
The InChIKey is JMLUWSBAQTVHFC-YCRNBWNJSA-N. The full InChI is InChI=1S/C24H29F2N3O/c25-20-5-2-17(3-6-20)14-19-15-18-4-11-23(19)29(16-18)13-1-12-27-24(30)28-22-9-7-21(26)8-10-22/h2-3,5-10,18-19,23H,1,4,11-16H2,(H2,27,28,30)/t18-,19+,23+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea?
1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea has a molecular weight of 413.51 g/mol, XLogP of 4.82, 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-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea is sourced from PubChem (CID 68826558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).