1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid

C27H24F3N3O2 — CID 11712704

IUPAC1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)23-8-4-7-22-24(23)31-33(17-18-5-2-1-3-6-18)25(22)19-9-11-21(12-10-19)32-15-13-20(14-16-32)26(34)35/h1-12,20H,13-17H2,(H,34,35)
InChIKeyADKMZFXLQBTZTD-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.07
Rot. Bonds5

About 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid

1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 11712704) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID11712704
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)CC1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)23-8-4-7-22-24(23)31-33(17-18-5-2-1-3-6-18)25(22)19-9-11-21(12-10-19)32-15-13-20(14-16-32)26(34)35/h1-12,20H,13-17H2,(H,34,35)
InChIKeyADKMZFXLQBTZTD-UHFFFAOYSA-N
XLogP6.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid (CID 11712704) is 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is ADKMZFXLQBTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-27(29,30)23-8-4-7-22-24(23)31-33(17-18-5-2-1-3-6-18)25(22)19-9-11-21(12-10-19)32-15-13-20(14-16-32)26(34)35/h1-12,20H,13-17H2,(H,34,35).
What are the key properties of 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid?
1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11712704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).