5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

C16H10F3N5O4 — CID 68740998

IUPAC5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccc(-c3nc(-c4cccnc4)no3)cc2[nH]1
InChIInChI=1S/C14H9N5O2.C2HF3O2/c20-14-16-10-4-3-8(6-11(10)17-14)13-18-12(19-21-13)9-2-1-5-15-7-9;3-2(4,5)1(6)7/h1-7H,(H2,16,17,20);(H,6,7)
InChIKeyYKGFYZKPQLFXIF-UHFFFAOYSA-N
MW393.28 g/mol
LogP2.60
Rot. Bonds2

About 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68740998) has the molecular formula C16H10F3N5O4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID68740998
Molecular FormulaC16H10F3N5O4
Molecular Weight393.28 g/mol
Exact Mass393.07
IUPAC Name5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccc(-c3nc(-c4cccnc4)no3)cc2[nH]1
InChIInChI=1S/C14H9N5O2.C2HF3O2/c20-14-16-10-4-3-8(6-11(10)17-14)13-18-12(19-21-13)9-2-1-5-15-7-9;3-2(4,5)1(6)7/h1-7H,(H2,16,17,20);(H,6,7)
InChIKeyYKGFYZKPQLFXIF-UHFFFAOYSA-N
XLogP2.60
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 68740998) is 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2ccc(-c3nc(-c4cccnc4)no3)cc2[nH]1.
What is the InChIKey of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YKGFYZKPQLFXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2.C2HF3O2/c20-14-16-10-4-3-8(6-11(10)17-14)13-18-12(19-21-13)9-2-1-5-15-7-9;3-2(4,5)1(6)7/h1-7H,(H2,16,17,20);(H,6,7).
What are the key properties of 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 393.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68740998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).