2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid

C25H25ClN2O3 — CID 89474576

IUPAC2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C25H25ClN2O3/c26-21-8-4-7-19(15-21)24(18-5-2-1-3-6-18)31-23-10-13-28(14-11-23)17-22-16-20(25(29)30)9-12-27-22/h1-9,12,15-16,23-24H,10-11,13-14,17H2,(H,29,30)
InChIKeyZWEJPSZXXAOAFM-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.20
Rot. Bonds7

About 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid

2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 89474576) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID89474576
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C25H25ClN2O3/c26-21-8-4-7-19(15-21)24(18-5-2-1-3-6-18)31-23-10-13-28(14-11-23)17-22-16-20(25(29)30)9-12-27-22/h1-9,12,15-16,23-24H,10-11,13-14,17H2,(H,29,30)
InChIKeyZWEJPSZXXAOAFM-UHFFFAOYSA-N
XLogP5.20
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid (CID 89474576) is 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is ZWEJPSZXXAOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c26-21-8-4-7-19(15-21)24(18-5-2-1-3-6-18)31-23-10-13-28(14-11-23)17-22-16-20(25(29)30)9-12-27-22/h1-9,12,15-16,23-24H,10-11,13-14,17H2,(H,29,30).
What are the key properties of 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 436.94 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).