3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

C26H22F2N4O2 — CID 135356790

IUPAC3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C26H22F2N4O2/c27-23-6-5-19(14-24(23)28)25-15-32(31-30-25)22-12-20(11-21(13-22)26(33)34)17-3-1-16(2-4-17)18-7-9-29-10-8-18/h1-6,11-15,18,29H,7-10H2,(H,33,34)
InChIKeyGGEWYSIJGICGIF-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.04
Rot. Bonds5

About 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135356790) has the molecular formula C26H22F2N4O2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135356790
Molecular FormulaC26H22F2N4O2
Molecular Weight460.48 g/mol
Exact Mass460.17
IUPAC Name3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(F)c(F)c3)nn2)c1
InChIInChI=1S/C26H22F2N4O2/c27-23-6-5-19(14-24(23)28)25-15-32(31-30-25)22-12-20(11-21(13-22)26(33)34)17-3-1-16(2-4-17)18-7-9-29-10-8-18/h1-6,11-15,18,29H,7-10H2,(H,33,34)
InChIKeyGGEWYSIJGICGIF-UHFFFAOYSA-N
XLogP5.04
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(4-Tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356798
3-[4-(4-Pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356877
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
CID 135356879
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
CID 135356919
3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356965
3-[4-(4-Bromophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357071
3-[4-(4-Chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357363
3-(4-Piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135356790) is 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(F)c(F)c3)nn2)c1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is GGEWYSIJGICGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O2/c27-23-6-5-19(14-24(23)28)25-15-32(31-30-25)22-12-20(11-21(13-22)26(33)34)17-3-1-16(2-4-17)18-7-9-29-10-8-18/h1-6,11-15,18,29H,7-10H2,(H,33,34).
What are the key properties of 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 460.48 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135356790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).