1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea

C16H14FN4O2+ — CID 66576509

IUPAC1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1c[n+](Cc2cccc(F)c2)no1
InChIInChI=1S/C16H13FN4O2/c17-13-6-4-5-12(9-13)10-21-11-15(23-20-21)19-16(22)18-14-7-2-1-3-8-14/h1-9,11H,10H2,(H-,18,19,20,22)/p+1
InChIKeyBKEIKZIVPKELQN-UHFFFAOYSA-O
MW313.31 g/mol
LogP2.79
Rot. Bonds4

About 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea

1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea (PubChem CID 66576509) has the molecular formula C16H14FN4O2+ and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
PubChem CID66576509
Molecular FormulaC16H14FN4O2+
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1c[n+](Cc2cccc(F)c2)no1
InChIInChI=1S/C16H13FN4O2/c17-13-6-4-5-12(9-13)10-21-11-15(23-20-21)19-16(22)18-14-7-2-1-3-8-14/h1-9,11H,10H2,(H-,18,19,20,22)/p+1
InChIKeyBKEIKZIVPKELQN-UHFFFAOYSA-O
XLogP2.79
TPSA71.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.79
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
1-(3-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea bromide
CID 127262598
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
(2R)-N-[2-(3-fluorophenyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32934158
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
1-(2-fluorophenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
CID 123633694
(2S)-2-[(3-fluorophenyl)methyl-methylamino]-N-phenylpropanamide
CID 8516170

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea (CID 66576509) is 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1c[n+](Cc2cccc(F)c2)no1.
What is the InChIKey of 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea?
The InChIKey is BKEIKZIVPKELQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13FN4O2/c17-13-6-4-5-12(9-13)10-21-11-15(23-20-21)19-16(22)18-14-7-2-1-3-8-14/h1-9,11H,10H2,(H-,18,19,20,22)/p+1.
What are the key properties of 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea?
1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea has a molecular weight of 313.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea is sourced from PubChem (CID 66576509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).