4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid

C26H26N2O4 — CID 44567666

IUPAC4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O4/c29-25(27-22-10-12-24(13-11-22)32-23-4-2-1-3-5-23)20-14-16-28(17-15-20)18-19-6-8-21(9-7-19)26(30)31/h1-13,20H,14-18H2,(H,27,29)(H,30,31)
InChIKeyWHYVOHRBELCGNG-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.03
Rot. Bonds7

About 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 44567666) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID44567666
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O4/c29-25(27-22-10-12-24(13-11-22)32-23-4-2-1-3-5-23)20-14-16-28(17-15-20)18-19-6-8-21(9-7-19)26(30)31/h1-13,20H,14-18H2,(H,27,29)(H,30,31)
InChIKeyWHYVOHRBELCGNG-UHFFFAOYSA-N
XLogP5.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid (CID 44567666) is 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WHYVOHRBELCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-25(27-22-10-12-24(13-11-22)32-23-4-2-1-3-5-23)20-14-16-28(17-15-20)18-19-6-8-21(9-7-19)26(30)31/h1-13,20H,14-18H2,(H,27,29)(H,30,31).
What are the key properties of 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-phenoxyphenyl)carbamoyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 44567666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).