3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid

C23H26ClN5O3 — CID 71612499

IUPAC3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC1CCN(c2ccc(-c3n[nH]c(-c4ccc(Cl)cc4)n3)cn2)CC1)C(=O)O
InChIInChI=1S/C23H26ClN5O3/c1-23(2,22(30)31)14-32-18-9-11-29(12-10-18)19-8-5-16(13-25-19)21-26-20(27-28-21)15-3-6-17(24)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyHNKIWCOWIIVLSI-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.28
Rot. Bonds7

About 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid

3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 71612499) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid
PubChem CID71612499
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC1CCN(c2ccc(-c3n[nH]c(-c4ccc(Cl)cc4)n3)cn2)CC1)C(=O)O
InChIInChI=1S/C23H26ClN5O3/c1-23(2,22(30)31)14-32-18-9-11-29(12-10-18)19-8-5-16(13-25-19)21-26-20(27-28-21)15-3-6-17(24)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyHNKIWCOWIIVLSI-UHFFFAOYSA-N
XLogP4.28
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid (CID 71612499) is 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid is CC(C)(COC1CCN(c2ccc(-c3n[nH]c(-c4ccc(Cl)cc4)n3)cn2)CC1)C(=O)O.
What is the InChIKey of 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is HNKIWCOWIIVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2,22(30)31)14-32-18-9-11-29(12-10-18)19-8-5-16(13-25-19)21-26-20(27-28-21)15-3-6-17(24)7-4-15/h3-8,13,18H,9-12,14H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid?
3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 455.95 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 71612499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).