3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid

C29H30N4O2 — CID 135356879

IUPAC3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
SMILESCC(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C29H30N4O2/c1-19(2)20-3-9-24(10-4-20)28-18-33(32-31-28)27-16-25(15-26(17-27)29(34)35)22-7-5-21(6-8-22)23-11-13-30-14-12-23/h3-10,15-19,23,30H,11-14H2,1-2H3,(H,34,35)
InChIKeyWMUQBSDUEWKZCL-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.89
Rot. Bonds6

About 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid

3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid (PubChem CID 135356879) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
PubChem CID135356879
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
SMILESCC(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C29H30N4O2/c1-19(2)20-3-9-24(10-4-20)28-18-33(32-31-28)27-16-25(15-26(17-27)29(34)35)22-7-5-21(6-8-22)23-11-13-30-14-12-23/h3-10,15-19,23,30H,11-14H2,1-2H3,(H,34,35)
InChIKeyWMUQBSDUEWKZCL-UHFFFAOYSA-N
XLogP5.89
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid (CID 135356879) is 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid is CC(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is WMUQBSDUEWKZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-19(2)20-3-9-24(10-4-20)28-18-33(32-31-28)27-16-25(15-26(17-27)29(34)35)22-7-5-21(6-8-22)23-11-13-30-14-12-23/h3-10,15-19,23,30H,11-14H2,1-2H3,(H,34,35).
What are the key properties of 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid?
3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid has a molecular weight of 466.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 135356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).