1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea

C18H18FN4O2+ — CID 123633694

IUPAC1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccccc2F)on1
InChIInChI=1S/C18H17FN4O2/c1-13(11-14-7-3-2-4-8-14)23-12-17(25-22-23)21-18(24)20-16-10-6-5-9-15(16)19/h2-10,12-13H,11H2,1H3,(H-,20,21,22,24)/p+1
InChIKeyUUZQHNUIZAUZQU-UHFFFAOYSA-O
MW341.37 g/mol
LogP3.55
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea

1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea (PubChem CID 123633694) has the molecular formula C18H18FN4O2+ and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
PubChem CID123633694
Molecular FormulaC18H18FN4O2+
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccccc2F)on1
InChIInChI=1S/C18H17FN4O2/c1-13(11-14-7-3-2-4-8-14)23-12-17(25-22-23)21-18(24)20-16-10-6-5-9-15(16)19/h2-10,12-13H,11H2,1H3,(H-,20,21,22,24)/p+1
InChIKeyUUZQHNUIZAUZQU-UHFFFAOYSA-O
XLogP3.55
TPSA71.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
CID 127262598
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
(2R)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169351
(2S)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169350
N-(2-fluorophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15998707
2-(carbamoylamino)-N-(2-fluorophenyl)-3-phenylpropanamide
CID 18161294
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
N-(2-fluorophenyl)-2-[[2-(5-phenyl-1,2-oxazol-3-yl)acetyl]amino]propanamide
CID 110406367
(2S)-2-chloro-N-[(2-fluorophenyl)carbamoyl]propanamide
CID 93258112

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea (CID 123633694) is 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea is CC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2ccccc2F)on1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea?
The InChIKey is UUZQHNUIZAUZQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17FN4O2/c1-13(11-14-7-3-2-4-8-14)23-12-17(25-22-23)21-18(24)20-16-10-6-5-9-15(16)19/h2-10,12-13H,11H2,1H3,(H-,20,21,22,24)/p+1.
What are the key properties of 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea?
1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea has a molecular weight of 341.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea is sourced from PubChem (CID 123633694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).