3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

C22H16F3N3O2 — CID 175326517

IUPAC3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C(F)(F)F)cc4)c23)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-9-7-14(8-10-16)17-5-2-6-18-19(17)20(28-27-18)26-12-13-3-1-4-15(11-13)21(29)30/h1-11H,12H2,(H,29,30)(H2,26,27,28)
InChIKeyKJCNTNJRAYTESQ-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.56
Rot. Bonds5

About 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid

3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (PubChem CID 175326517) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
PubChem CID175326517
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C(F)(F)F)cc4)c23)c1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)16-9-7-14(8-10-16)17-5-2-6-18-19(17)20(28-27-18)26-12-13-3-1-4-15(11-13)21(29)30/h1-11H,12H2,(H,29,30)(H2,26,27,28)
InChIKeyKJCNTNJRAYTESQ-UHFFFAOYSA-N
XLogP5.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid (CID 175326517) is 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2n[nH]c3cccc(-c4ccc(C(F)(F)F)cc4)c23)c1.
What is the InChIKey of 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is KJCNTNJRAYTESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)16-9-7-14(8-10-16)17-5-2-6-18-19(17)20(28-27-18)26-12-13-3-1-4-15(11-13)21(29)30/h1-11H,12H2,(H,29,30)(H2,26,27,28).
What are the key properties of 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid?
3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 411.38 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[4-(trifluoromethyl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 175326517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).