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

C29H28N4O3 — CID 53364546

IUPAC3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4CCc4ccccc4)nn3)cc2)c1
InChIInChI=1S/C29H28N4O3/c34-28(35)25-10-6-9-24(19-25)22-13-15-23(16-14-22)27-20-33(31-30-27)29(36)32-18-5-4-11-26(32)17-12-21-7-2-1-3-8-21/h1-3,6-10,13-16,19-20,26H,4-5,11-12,17-18H2,(H,34,35)
InChIKeyQYHWDEHHBFQZHO-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.77
Rot. Bonds6

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

3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid (PubChem CID 53364546) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid
PubChem CID53364546
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4CCc4ccccc4)nn3)cc2)c1
InChIInChI=1S/C29H28N4O3/c34-28(35)25-10-6-9-24(19-25)22-13-15-23(16-14-22)27-20-33(31-30-27)29(36)32-18-5-4-11-26(32)17-12-21-7-2-1-3-8-21/h1-3,6-10,13-16,19-20,26H,4-5,11-12,17-18H2,(H,34,35)
InChIKeyQYHWDEHHBFQZHO-UHFFFAOYSA-N
XLogP5.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.77
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-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid (CID 53364546) is 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4CCc4ccccc4)nn3)cc2)c1.
What is the InChIKey of 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid?
The InChIKey is QYHWDEHHBFQZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c34-28(35)25-10-6-9-24(19-25)22-13-15-23(16-14-22)27-20-33(31-30-27)29(36)32-18-5-4-11-26(32)17-12-21-7-2-1-3-8-21/h1-3,6-10,13-16,19-20,26H,4-5,11-12,17-18H2,(H,34,35).
What are the key properties of 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid?
3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid has a molecular weight of 480.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-(2-phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 53364546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).