[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid

C16H14BF3N5O4+ — CID 170547047

IUPAC[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(B(O)O)cn2)no1
InChIInChI=1S/C16H13BF3N5O4/c18-16(19,20)10-2-1-3-12(6-10)22-15(26)23-14-9-25(24-29-14)8-13-5-4-11(7-21-13)17(27)28/h1-7,9,27-28H,8H2,(H-,22,23,24,26)/p+1
InChIKeyXTSMAMLUGQMICR-UHFFFAOYSA-O
MW408.13 g/mol
LogP0.75
Rot. Bonds5

About [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid

[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid (PubChem CID 170547047) has the molecular formula C16H14BF3N5O4+ and a molecular weight of 408.13 g/mol. Its IUPAC name is [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
PubChem CID170547047
Molecular FormulaC16H14BF3N5O4+
Molecular Weight408.13 g/mol
Exact Mass408.11
IUPAC Name[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(B(O)O)cn2)no1
InChIInChI=1S/C16H13BF3N5O4/c18-16(19,20)10-2-1-3-12(6-10)22-15(26)23-14-9-25(24-29-14)8-13-5-4-11(7-21-13)17(27)28/h1-7,9,27-28H,8H2,(H-,22,23,24,26)/p+1
InChIKeyXTSMAMLUGQMICR-UHFFFAOYSA-O
XLogP0.75
TPSA124.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170599961
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
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
1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 170599898
1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
CID 66576509
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956969
N'-[3-[[5-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620

Frequently Asked Questions

What is the IUPAC name of [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid (CID 170547047) is [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid is O=C(Nc1cccc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(B(O)O)cn2)no1.
What is the InChIKey of [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid?
The InChIKey is XTSMAMLUGQMICR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13BF3N5O4/c18-16(19,20)10-2-1-3-12(6-10)22-15(26)23-14-9-25(24-29-14)8-13-5-4-11(7-21-13)17(27)28/h1-7,9,27-28H,8H2,(H-,22,23,24,26)/p+1.
What are the key properties of [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid?
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid has a molecular weight of 408.13 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 170547047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).