3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid

C21H22N4O3 — CID 72931750

IUPAC3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)CCn3nnc4ccccc43)C2)c1
InChIInChI=1S/C21H22N4O3/c26-20(10-12-25-19-9-2-1-8-18(19)22-23-25)24-11-4-7-17(14-24)15-5-3-6-16(13-15)21(27)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,27,28)
InChIKeyPLFWHUJIMVSUKP-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.93
Rot. Bonds5

About 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid

3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid (PubChem CID 72931750) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
PubChem CID72931750
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)CCn3nnc4ccccc43)C2)c1
InChIInChI=1S/C21H22N4O3/c26-20(10-12-25-19-9-2-1-8-18(19)22-23-25)24-11-4-7-17(14-24)15-5-3-6-16(13-15)21(27)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,27,28)
InChIKeyPLFWHUJIMVSUKP-UHFFFAOYSA-N
XLogP2.93
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid (CID 72931750) is 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)CCn3nnc4ccccc43)C2)c1.
What is the InChIKey of 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The InChIKey is PLFWHUJIMVSUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(10-12-25-19-9-2-1-8-18(19)22-23-25)24-11-4-7-17(14-24)15-5-3-6-16(13-15)21(27)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,27,28).
What are the key properties of 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(benzotriazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72931750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).