3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C28H24F3N5O3 — CID 164585437

About 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585437) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
• PubChem CID: 164585437
• Molecular Formula: C28H24F3N5O3
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.18
• IUPAC Name: 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
• SMILES: O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
• InChI: InChI=1S/C28H24F3N5O3/c29-28(30,31)22-5-1-18(2-6-22)25-16-36(35-34-25)24-14-20(13-21(15-24)27(38)39)17-3-7-23(8-4-17)33-26(37)19-9-11-32-12-10-19/h1-8,13-16,19,32H,9-12H2,(H,33,37)(H,38,39)
• InChIKey: TVXPSZIXLUPJLV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The IUPAC name of 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585437) is 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The canonical SMILES for 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-c2ccc(NC(=O)C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1.

What is the InChIKey of 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

The InChIKey is TVXPSZIXLUPJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c29-28(30,31)22-5-1-18(2-6-22)25-16-36(35-34-25)24-14-20(13-21(15-24)27(38)39)17-3-7-23(8-4-17)33-26(37)19-9-11-32-12-10-19/h1-8,13-16,19,32H,9-12H2,(H,33,37)(H,38,39).

What are the key properties of 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?

3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 535.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).