3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide

C18H13F2N7O2 — CID 162722055

IUPAC3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C18H13F2N7O2/c19-14(20)18-24-23-17(29-18)11-6-4-10(5-7-11)9-27-25-16(22-26-27)13-3-1-2-12(8-13)15(21)28/h1-8,14H,9H2,(H2,21,28)
InChIKeyAYCQDWQBWCWKRT-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.47
Rot. Bonds6

About 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide

3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide (PubChem CID 162722055) has the molecular formula C18H13F2N7O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide
PubChem CID162722055
Molecular FormulaC18H13F2N7O2
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide
SMILESNC(=O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIInChI=1S/C18H13F2N7O2/c19-14(20)18-24-23-17(29-18)11-6-4-10(5-7-11)9-27-25-16(22-26-27)13-3-1-2-12(8-13)15(21)28/h1-8,14H,9H2,(H2,21,28)
InChIKeyAYCQDWQBWCWKRT-UHFFFAOYSA-N
XLogP2.47
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide?
The IUPAC name of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide (CID 162722055) is 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide?
The canonical SMILES for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide is NC(=O)c1cccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1.
What is the InChIKey of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide?
The InChIKey is AYCQDWQBWCWKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7O2/c19-14(20)18-24-23-17(29-18)11-6-4-10(5-7-11)9-27-25-16(22-26-27)13-3-1-2-12(8-13)15(21)28/h1-8,14H,9H2,(H2,21,28).
What are the key properties of 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide?
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide has a molecular weight of 397.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 162722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).