2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

C22H23N5O3 — CID 122191482

IUPAC2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIInChI=1S/C22H23N5O3/c28-21(9-8-16-5-2-1-3-6-16)26-12-4-7-18(14-26)27-15-20(24-25-27)19-13-17(22(29)30)10-11-23-19/h1-3,5-6,10-11,13,15,18H,4,7-9,12,14H2,(H,29,30)
InChIKeyXDRMOUAMHZHFIV-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.83
Rot. Bonds6

About 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191482) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191482
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIInChI=1S/C22H23N5O3/c28-21(9-8-16-5-2-1-3-6-16)26-12-4-7-18(14-26)27-15-20(24-25-27)19-13-17(22(29)30)10-11-23-19/h1-3,5-6,10-11,13,15,18H,4,7-9,12,14H2,(H,29,30)
InChIKeyXDRMOUAMHZHFIV-UHFFFAOYSA-N
XLogP2.83
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (CID 122191482) is 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1.
What is the InChIKey of 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is XDRMOUAMHZHFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-21(9-8-16-5-2-1-3-6-16)26-12-4-7-18(14-26)27-15-20(24-25-27)19-13-17(22(29)30)10-11-23-19/h1-3,5-6,10-11,13,15,18H,4,7-9,12,14H2,(H,29,30).
What are the key properties of 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).