3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C17H13F5N6O4 — CID 135357818

IUPAC3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cc(F)c(Cn2nnnc2Cc2ccccn2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12F2N6O2.C2HF3O2/c16-12-5-9(15(24)20-25)6-13(17)11(12)8-23-14(19-21-22-23)7-10-3-1-2-4-18-10;3-2(4,5)1(6)7/h1-6,25H,7-8H2,(H,20,24);(H,6,7)
InChIKeyPFQCIDSNWMSNNR-UHFFFAOYSA-N
MW460.32 g/mol
LogP1.74
Rot. Bonds5

About 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 135357818) has the molecular formula C17H13F5N6O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID135357818
Molecular FormulaC17H13F5N6O4
Molecular Weight460.32 g/mol
Exact Mass460.09
IUPAC Name3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1cc(F)c(Cn2nnnc2Cc2ccccn2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12F2N6O2.C2HF3O2/c16-12-5-9(15(24)20-25)6-13(17)11(12)8-23-14(19-21-22-23)7-10-3-1-2-4-18-10;3-2(4,5)1(6)7/h1-6,25H,7-8H2,(H,20,24);(H,6,7)
InChIKeyPFQCIDSNWMSNNR-UHFFFAOYSA-N
XLogP1.74
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 135357818) is 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NO)c1cc(F)c(Cn2nnnc2Cc2ccccn2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PFQCIDSNWMSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6O2.C2HF3O2/c16-12-5-9(15(24)20-25)6-13(17)11(12)8-23-14(19-21-22-23)7-10-3-1-2-4-18-10;3-2(4,5)1(6)7/h1-6,25H,7-8H2,(H,20,24);(H,6,7).
What are the key properties of 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-hydroxy-4-[[5-(pyridin-2-ylmethyl)tetrazol-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135357818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).