3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid

C26H28N2O2 — CID 66952550

IUPAC3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid
SMILESCC1CN(Cc2ccccc2-c2ccncc2)CCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H28N2O2/c1-19-17-28(15-12-26(19,2)23-8-5-7-21(16-23)25(29)30)18-22-6-3-4-9-24(22)20-10-13-27-14-11-20/h3-11,13-14,16,19H,12,15,17-18H2,1-2H3,(H,29,30)
InChIKeyFKQFTHFVGZVULX-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.25
Rot. Bonds5

About 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid

3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid (PubChem CID 66952550) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid
PubChem CID66952550
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid
SMILESCC1CN(Cc2ccccc2-c2ccncc2)CCC1(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H28N2O2/c1-19-17-28(15-12-26(19,2)23-8-5-7-21(16-23)25(29)30)18-22-6-3-4-9-24(22)20-10-13-27-14-11-20/h3-11,13-14,16,19H,12,15,17-18H2,1-2H3,(H,29,30)
InChIKeyFKQFTHFVGZVULX-UHFFFAOYSA-N
XLogP5.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid (CID 66952550) is 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid is CC1CN(Cc2ccccc2-c2ccncc2)CCC1(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid?
The InChIKey is FKQFTHFVGZVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-17-28(15-12-26(19,2)23-8-5-7-21(16-23)25(29)30)18-22-6-3-4-9-24(22)20-10-13-27-14-11-20/h3-11,13-14,16,19H,12,15,17-18H2,1-2H3,(H,29,30).
What are the key properties of 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid?
3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethyl-1-[(2-pyridin-4-ylphenyl)methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 66952550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).