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

C24H30ClF2N3O — CID 139947744

IUPAC1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride
SMILESCl.O=C(NCCCN1C[C@@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C24H29F2N3O.ClH/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);1H/t18-,19+,23-;/m1./s1
InChIKeyJKMVQHYOQUSEJZ-KQCMKQOESA-N
MW449.97 g/mol
LogP5.24
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride (PubChem CID 139947744) has the molecular formula C24H30ClF2N3O and a molecular weight of 449.97 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride
PubChem CID139947744
Molecular FormulaC24H30ClF2N3O
Molecular Weight449.97 g/mol
Exact Mass449.20
IUPAC Name1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride
SMILESCl.O=C(NCCCN1C[C@@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C24H29F2N3O.ClH/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);1H/t18-,19+,23-;/m1./s1
InChIKeyJKMVQHYOQUSEJZ-KQCMKQOESA-N
XLogP5.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.24
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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Related Compounds

1-(4-fluorophenyl)-3-[3-[(1R,4S,6S)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea
CID 68826558
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323215
1-(4-cyanophenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323381
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-(4-fluorophenyl)-3-[2-[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]ethyl]urea
CID 22966157
1-(2,3-dihydro-1H-indol-5-yl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393444
1-(4-fluorophenyl)-3-[3-[3-(2-fluorophenyl)-2-methylpiperidin-1-yl]propyl]urea
CID 70111080
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[4-[[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 124924200
1-(3-cyclopropyl-3-hydroxypropyl)-3-(4-fluorophenyl)urea
CID 71787548

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride (CID 139947744) is 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride is Cl.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,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride?
The InChIKey is JKMVQHYOQUSEJZ-KQCMKQOESA-N. The full InChI is InChI=1S/C24H29F2N3O.ClH/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);1H/t18-,19+,23-;/m1./s1.
What are the key properties of 1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride?
1-(4-fluorophenyl)-3-[3-[(1R,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride has a molecular weight of 449.97 g/mol, XLogP of 5.24, 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,4R,6R)-6-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea;hydrochloride is sourced from PubChem (CID 139947744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).