3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid

C25H23N5O2 — CID 135356979

IUPAC3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1
InChIInChI=1S/C25H23N5O2/c31-25(32)22-13-21(18-3-1-17(2-4-18)19-5-9-26-10-6-19)14-23(15-22)30-16-24(28-29-30)20-7-11-27-12-8-20/h1-4,7-8,11-16,19,26H,5-6,9-10H2,(H,31,32)
InChIKeyLJDHETKRPNEOMJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.16
Rot. Bonds5

About 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid

3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid (PubChem CID 135356979) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid
PubChem CID135356979
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1
InChIInChI=1S/C25H23N5O2/c31-25(32)22-13-21(18-3-1-17(2-4-18)19-5-9-26-10-6-19)14-23(15-22)30-16-24(28-29-30)20-7-11-27-12-8-20/h1-4,7-8,11-16,19,26H,5-6,9-10H2,(H,31,32)
InChIKeyLJDHETKRPNEOMJ-UHFFFAOYSA-N
XLogP4.16
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)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
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
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-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid (CID 135356979) is 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid?
The InChIKey is LJDHETKRPNEOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-25(32)22-13-21(18-3-1-17(2-4-18)19-5-9-26-10-6-19)14-23(15-22)30-16-24(28-29-30)20-7-11-27-12-8-20/h1-4,7-8,11-16,19,26H,5-6,9-10H2,(H,31,32).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-(4-pyridin-4-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 135356979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).