3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid

C26H23F3N2O4 — CID 155527365

IUPAC3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)35-23-7-5-19(6-8-23)24(32)31-22-14-20(13-21(15-22)25(33)34)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,31,32)(H,33,34)
InChIKeyJILYRIATNYBOFT-UHFFFAOYSA-N
MW484.47 g/mol
LogP5.67
Rot. Bonds6

About 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid

3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid (PubChem CID 155527365) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
PubChem CID155527365
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)35-23-7-5-19(6-8-23)24(32)31-22-14-20(13-21(15-22)25(33)34)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,31,32)(H,33,34)
InChIKeyJILYRIATNYBOFT-UHFFFAOYSA-N
XLogP5.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid (CID 155527365) is 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The InChIKey is JILYRIATNYBOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c27-26(28,29)35-23-7-5-19(6-8-23)24(32)31-22-14-20(13-21(15-22)25(33)34)17-3-1-16(2-4-17)18-9-11-30-12-10-18/h1-8,13-15,18,30H,9-12H2,(H,31,32)(H,33,34).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid has a molecular weight of 484.47 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 155527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).