3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

C17H9F9N4O — CID 16571785

IUPAC3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F9N4O/c18-15(19,20)9-1-2-12-28-29-13(30(12)7-9)6-27-14(31)8-3-10(16(21,22)23)5-11(4-8)17(24,25)26/h1-5,7H,6H2,(H,27,31)
InChIKeyPKECPXYMXWBYJG-UHFFFAOYSA-N
MW456.27 g/mol
LogP4.72
Rot. Bonds3

About 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide

3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (PubChem CID 16571785) has the molecular formula C17H9F9N4O and a molecular weight of 456.27 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
PubChem CID16571785
Molecular FormulaC17H9F9N4O
Molecular Weight456.27 g/mol
Exact Mass456.06
IUPAC Name3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F9N4O/c18-15(19,20)9-1-2-12-28-29-13(30(12)7-9)6-27-14(31)8-3-10(16(21,22)23)5-11(4-8)17(24,25)26/h1-5,7H,6H2,(H,27,31)
InChIKeyPKECPXYMXWBYJG-UHFFFAOYSA-N
XLogP4.72
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The IUPAC name of 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide (CID 16571785) is 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The canonical SMILES for 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
The InChIKey is PKECPXYMXWBYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9N4O/c18-15(19,20)9-1-2-12-28-29-13(30(12)7-9)6-27-14(31)8-3-10(16(21,22)23)5-11(4-8)17(24,25)26/h1-5,7H,6H2,(H,27,31).
What are the key properties of 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide?
3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide has a molecular weight of 456.27 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 16571785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).