3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide

C22H15F4N3O — CID 118335574

IUPAC3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C22H15F4N3O/c23-17-5-3-4-15(12-17)21(30)27-20-18-6-1-2-7-19(18)29(28-20)13-14-8-10-16(11-9-14)22(24,25)26/h1-12H,13H2,(H,27,28,30)
InChIKeyJCYUCCPTXQAZHN-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.49
Rot. Bonds4

About 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide

3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide (PubChem CID 118335574) has the molecular formula C22H15F4N3O and a molecular weight of 413.37 g/mol. Its IUPAC name is 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
PubChem CID118335574
Molecular FormulaC22H15F4N3O
Molecular Weight413.37 g/mol
Exact Mass413.12
IUPAC Name3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc(F)c1
InChIInChI=1S/C22H15F4N3O/c23-17-5-3-4-15(12-17)21(30)27-20-18-6-1-2-7-19(18)29(28-20)13-14-8-10-16(11-9-14)22(24,25)26/h1-12H,13H2,(H,27,28,30)
InChIKeyJCYUCCPTXQAZHN-UHFFFAOYSA-N
XLogP5.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide (CID 118335574) is 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide is O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide?
The InChIKey is JCYUCCPTXQAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O/c23-17-5-3-4-15(12-17)21(30)27-20-18-6-1-2-7-19(18)29(28-20)13-14-8-10-16(11-9-14)22(24,25)26/h1-12H,13H2,(H,27,28,30).
What are the key properties of 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide?
3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide has a molecular weight of 413.37 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide is sourced from PubChem (CID 118335574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).