3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid

C27H24N4O3 — CID 53364522

IUPAC3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1
InChIInChI=1S/C27H24N4O3/c32-26(33)23-10-6-9-22(17-23)19-12-14-20(15-13-19)24-18-31(29-28-24)27(34)30-16-5-4-11-25(30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17-18,25H,4-5,11,16H2,(H,32,33)
InChIKeyPJYZQMOYVVPXBV-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.51
Rot. Bonds4

About 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid

3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid (PubChem CID 53364522) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
PubChem CID53364522
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1
InChIInChI=1S/C27H24N4O3/c32-26(33)23-10-6-9-22(17-23)19-12-14-20(15-13-19)24-18-31(29-28-24)27(34)30-16-5-4-11-25(30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17-18,25H,4-5,11,16H2,(H,32,33)
InChIKeyPJYZQMOYVVPXBV-UHFFFAOYSA-N
XLogP5.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid (CID 53364522) is 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1.
What is the InChIKey of 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The InChIKey is PJYZQMOYVVPXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-26(33)23-10-6-9-22(17-23)19-12-14-20(15-13-19)24-18-31(29-28-24)27(34)30-16-5-4-11-25(30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17-18,25H,4-5,11,16H2,(H,32,33).
What are the key properties of 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 53364522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).