4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

C25H23BrClNO3 — CID 170329528

IUPAC4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C(O)c3cc(Br)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23BrClNO3/c26-19-5-10-22(16-1-6-20(27)7-2-16)23(15-19)24(29)17-11-13-28(14-12-17)21-8-3-18(4-9-21)25(30)31/h1-10,15,17,24,29H,11-14H2,(H,30,31)
InChIKeyNBPUBHOKUHHFJF-UHFFFAOYSA-N
MW500.82 g/mol
LogP6.42
Rot. Bonds5

About 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (PubChem CID 170329528) has the molecular formula C25H23BrClNO3 and a molecular weight of 500.82 g/mol. Its IUPAC name is 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
PubChem CID170329528
Molecular FormulaC25H23BrClNO3
Molecular Weight500.82 g/mol
Exact Mass499.05
IUPAC Name4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C(O)c3cc(Br)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23BrClNO3/c26-19-5-10-22(16-1-6-20(27)7-2-16)23(15-19)24(29)17-11-13-28(14-12-17)21-8-3-18(4-9-21)25(30)31/h1-10,15,17,24,29H,11-14H2,(H,30,31)
InChIKeyNBPUBHOKUHHFJF-UHFFFAOYSA-N
XLogP6.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (CID 170329528) is 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(C(O)c3cc(Br)ccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The InChIKey is NBPUBHOKUHHFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClNO3/c26-19-5-10-22(16-1-6-20(27)7-2-16)23(15-19)24(29)17-11-13-28(14-12-17)21-8-3-18(4-9-21)25(30)31/h1-10,15,17,24,29H,11-14H2,(H,30,31).
What are the key properties of 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid has a molecular weight of 500.82 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 170329528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).