4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid

C31H26F2N2O6 — CID 71547555

IUPAC4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H26F2N2O6/c32-22-5-3-21(4-6-22)31(39)13-15-35(16-14-31)30(38)34-24-17-27(40-25-9-1-20(2-10-25)29(36)37)19-28(18-24)41-26-11-7-23(33)8-12-26/h1-12,17-19,39H,13-16H2,(H,34,38)(H,36,37)
InChIKeyPZFBUIYFAFMDBM-UHFFFAOYSA-N
MW560.55 g/mol
LogP6.76
Rot. Bonds7

About 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid

4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid (PubChem CID 71547555) has the molecular formula C31H26F2N2O6 and a molecular weight of 560.55 g/mol. Its IUPAC name is 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid
PubChem CID71547555
Molecular FormulaC31H26F2N2O6
Molecular Weight560.55 g/mol
Exact Mass560.18
IUPAC Name4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H26F2N2O6/c32-22-5-3-21(4-6-22)31(39)13-15-35(16-14-31)30(38)34-24-17-27(40-25-9-1-20(2-10-25)29(36)37)19-28(18-24)41-26-11-7-23(33)8-12-26/h1-12,17-19,39H,13-16H2,(H,34,38)(H,36,37)
InChIKeyPZFBUIYFAFMDBM-UHFFFAOYSA-N
XLogP6.76
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid (CID 71547555) is 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The InChIKey is PZFBUIYFAFMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O6/c32-22-5-3-21(4-6-22)31(39)13-15-35(16-14-31)30(38)34-24-17-27(40-25-9-1-20(2-10-25)29(36)37)19-28(18-24)41-26-11-7-23(33)8-12-26/h1-12,17-19,39H,13-16H2,(H,34,38)(H,36,37).
What are the key properties of 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid?
4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid has a molecular weight of 560.55 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenoxy)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 71547555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).