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

C28H26N4O3 — CID 53364510

IUPAC3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIInChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
InChIKeySSSCOJOXPDDHOO-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.38
Rot. Bonds5

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

3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid (PubChem CID 53364510) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
PubChem CID53364510
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIInChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)
InChIKeySSSCOJOXPDDHOO-UHFFFAOYSA-N
XLogP5.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.38
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-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid (CID 53364510) is 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1.
What is the InChIKey of 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
The InChIKey is SSSCOJOXPDDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34).
What are the key properties of 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid?
3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 53364510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).