3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid

C28H20F3N3O2 — CID 90671793

IUPAC3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)c2)c1
InChIInChI=1S/C28H20F3N3O2/c29-28(30,31)23-10-7-19(8-11-23)20-9-12-26-22(14-20)17-33-34(26)25-6-1-3-18(13-25)16-32-24-5-2-4-21(15-24)27(35)36/h1-15,17,32H,16H2,(H,35,36)
InChIKeySHHHJVSEDBVTGU-UHFFFAOYSA-N
MW487.48 g/mol
LogP7.02
Rot. Bonds6

About 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid

3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid (PubChem CID 90671793) has the molecular formula C28H20F3N3O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
PubChem CID90671793
Molecular FormulaC28H20F3N3O2
Molecular Weight487.48 g/mol
Exact Mass487.15
IUPAC Name3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)c2)c1
InChIInChI=1S/C28H20F3N3O2/c29-28(30,31)23-10-7-19(8-11-23)20-9-12-26-22(14-20)17-33-34(26)25-6-1-3-18(13-25)16-32-24-5-2-4-21(15-24)27(35)36/h1-15,17,32H,16H2,(H,35,36)
InChIKeySHHHJVSEDBVTGU-UHFFFAOYSA-N
XLogP7.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid (CID 90671793) is 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2cccc(-n3ncc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)c2)c1.
What is the InChIKey of 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid?
The InChIKey is SHHHJVSEDBVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O2/c29-28(30,31)23-10-7-19(8-11-23)20-9-12-26-22(14-20)17-33-34(26)25-6-1-3-18(13-25)16-32-24-5-2-4-21(15-24)27(35)36/h1-15,17,32H,16H2,(H,35,36).
What are the key properties of 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid?
3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid has a molecular weight of 487.48 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 90671793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).