3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide

C22H16BrF3N4O2 — CID 3125115

IUPAC3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1Br
InChIInChI=1S/C22H16BrF3N4O2/c1-2-32-20-9-6-13(10-17(20)23)21(31)27-15-7-8-18-19(12-15)29-30(28-18)16-5-3-4-14(11-16)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)
InChIKeyJXLZIKRCRCYIPM-UHFFFAOYSA-N
MW505.29 g/mol
LogP5.85
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide

3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide (PubChem CID 3125115) has the molecular formula C22H16BrF3N4O2 and a molecular weight of 505.29 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
PubChem CID3125115
Molecular FormulaC22H16BrF3N4O2
Molecular Weight505.29 g/mol
Exact Mass504.04
IUPAC Name3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1Br
InChIInChI=1S/C22H16BrF3N4O2/c1-2-32-20-9-6-13(10-17(20)23)21(31)27-15-7-8-18-19(12-15)29-30(28-18)16-5-3-4-14(11-16)22(24,25)26/h3-12H,2H2,1H3,(H,27,31)
InChIKeyJXLZIKRCRCYIPM-UHFFFAOYSA-N
XLogP5.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide (CID 3125115) is 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide is CCOc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide?
The InChIKey is JXLZIKRCRCYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O2/c1-2-32-20-9-6-13(10-17(20)23)21(31)27-15-7-8-18-19(12-15)29-30(28-18)16-5-3-4-14(11-16)22(24,25)26/h3-12H,2H2,1H3,(H,27,31).
What are the key properties of 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide?
3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide has a molecular weight of 505.29 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide is sourced from PubChem (CID 3125115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).