3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid

C30H24F3N3O2 — CID 67021188

IUPAC3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H24F3N3O2/c31-30(32,33)26-8-4-7-25-28(26)35-36(19-21-5-2-1-3-6-21)29(25)22-12-16-24(17-13-22)34-23-14-9-20(10-15-23)11-18-27(37)38/h1-10,12-17,34H,11,18-19H2,(H,37,38)
InChIKeyNXCFKLZUECAPRA-UHFFFAOYSA-N
MW515.54 g/mol
LogP7.53
Rot. Bonds8

About 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid

3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid (PubChem CID 67021188) has the molecular formula C30H24F3N3O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid
PubChem CID67021188
Molecular FormulaC30H24F3N3O2
Molecular Weight515.54 g/mol
Exact Mass515.18
IUPAC Name3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H24F3N3O2/c31-30(32,33)26-8-4-7-25-28(26)35-36(19-21-5-2-1-3-6-21)29(25)22-12-16-24(17-13-22)34-23-14-9-20(10-15-23)11-18-27(37)38/h1-10,12-17,34H,11,18-19H2,(H,37,38)
InChIKeyNXCFKLZUECAPRA-UHFFFAOYSA-N
XLogP7.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54727
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CID 3067332
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CID 11511178
CID 11511178
CID 11546738
CID 11546738
CID 11547844
CID 11547844
CID 11569338
CID 11569338
CID 11583785
CID 11583785
CID 11626697
CID 11626697
CID 11690805
CID 11690805
CID 11712704
CID 11712704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid (CID 67021188) is 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid is O=C(O)CCc1ccc(Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid?
The InChIKey is NXCFKLZUECAPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O2/c31-30(32,33)26-8-4-7-25-28(26)35-36(19-21-5-2-1-3-6-21)29(25)22-12-16-24(17-13-22)34-23-14-9-20(10-15-23)11-18-27(37)38/h1-10,12-17,34H,11,18-19H2,(H,37,38).
What are the key properties of 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid?
3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid has a molecular weight of 515.54 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid is sourced from PubChem (CID 67021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).