3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C23H17F3N6O3 — CID 172643799

IUPAC3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)Nc1ccc(-c2cn(-c3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)nn2)cn1
InChIInChI=1S/C23H17F3N6O3/c1-14(33)28-21-9-8-16(12-27-21)20-13-32(31-30-20)18-6-2-4-15(10-18)22(34)29-17-5-3-7-19(11-17)35-23(24,25)26/h2-13H,1H3,(H,29,34)(H,27,28,33)
InChIKeyOWPHLODQJZINBX-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.44
Rot. Bonds6

About 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 172643799) has the molecular formula C23H17F3N6O3 and a molecular weight of 482.42 g/mol. Its IUPAC name is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID172643799
Molecular FormulaC23H17F3N6O3
Molecular Weight482.42 g/mol
Exact Mass482.13
IUPAC Name3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)Nc1ccc(-c2cn(-c3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)nn2)cn1
InChIInChI=1S/C23H17F3N6O3/c1-14(33)28-21-9-8-16(12-27-21)20-13-32(31-30-20)18-6-2-4-15(10-18)22(34)29-17-5-3-7-19(11-17)35-23(24,25)26/h2-13H,1H3,(H,29,34)(H,27,28,33)
InChIKeyOWPHLODQJZINBX-UHFFFAOYSA-N
XLogP4.44
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 172643799) is 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is CC(=O)Nc1ccc(-c2cn(-c3cccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c3)nn2)cn1.
What is the InChIKey of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is OWPHLODQJZINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3/c1-14(33)28-21-9-8-16(12-27-21)20-13-32(31-30-20)18-6-2-4-15(10-18)22(34)29-17-5-3-7-19(11-17)35-23(24,25)26/h2-13H,1H3,(H,29,34)(H,27,28,33).
What are the key properties of 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 482.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-acetamido-3-pyridinyl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 172643799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).