1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C30H26F2N2O4 — CID 68869656

IUPAC1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)ccc3OCc3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C30H26F2N2O4/c31-22-6-11-25(12-7-22)38-24-9-4-20(5-10-24)19-37-28-13-8-23(32)18-26(28)27-2-1-3-29(33-27)34-16-14-21(15-17-34)30(35)36/h1-13,18,21H,14-17,19H2,(H,35,36)
InChIKeyCHKKVBOWTAULAN-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.70
Rot. Bonds8

About 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68869656) has the molecular formula C30H26F2N2O4 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68869656
Molecular FormulaC30H26F2N2O4
Molecular Weight516.54 g/mol
Exact Mass516.19
IUPAC Name1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)ccc3OCc3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C30H26F2N2O4/c31-22-6-11-25(12-7-22)38-24-9-4-20(5-10-24)19-37-28-13-8-23(32)18-26(28)27-2-1-3-29(33-27)34-16-14-21(15-17-34)30(35)36/h1-13,18,21H,14-17,19H2,(H,35,36)
InChIKeyCHKKVBOWTAULAN-UHFFFAOYSA-N
XLogP6.70
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68869656) is 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(F)ccc3OCc3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is CHKKVBOWTAULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O4/c31-22-6-11-25(12-7-22)38-24-9-4-20(5-10-24)19-37-28-13-8-23(32)18-26(28)27-2-1-3-29(33-27)34-16-14-21(15-17-34)30(35)36/h1-13,18,21H,14-17,19H2,(H,35,36).
What are the key properties of 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-fluoro-2-[[4-(4-fluorophenoxy)phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68869656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).