2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid

C31H35FN2O6 — CID 90309243

IUPAC2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C31H35FN2O6/c1-20(2)19-31(38)12-14-34(15-13-31)30(37)33-24-16-27(18-28(17-24)40-26-10-6-23(32)7-11-26)39-25-8-4-22(5-9-25)21(3)29(35)36/h4-11,16-18,20-21,38H,12-15,19H2,1-3H3,(H,33,37)(H,35,36)
InChIKeySVAJTWPRBQSGLV-UHFFFAOYSA-N
MW550.63 g/mol
LogP7.00
Rot. Bonds9

About 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid

2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid (PubChem CID 90309243) has the molecular formula C31H35FN2O6 and a molecular weight of 550.63 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
PubChem CID90309243
Molecular FormulaC31H35FN2O6
Molecular Weight550.63 g/mol
Exact Mass550.25
IUPAC Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C31H35FN2O6/c1-20(2)19-31(38)12-14-34(15-13-31)30(37)33-24-16-27(18-28(17-24)40-26-10-6-23(32)7-11-26)39-25-8-4-22(5-9-25)21(3)29(35)36/h4-11,16-18,20-21,38H,12-15,19H2,1-3H3,(H,33,37)(H,35,36)
InChIKeySVAJTWPRBQSGLV-UHFFFAOYSA-N
XLogP7.00
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid (CID 90309243) is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)C(=O)O)cc3)c2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?
The InChIKey is SVAJTWPRBQSGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O6/c1-20(2)19-31(38)12-14-34(15-13-31)30(37)33-24-16-27(18-28(17-24)40-26-10-6-23(32)7-11-26)39-25-8-4-22(5-9-25)21(3)29(35)36/h4-11,16-18,20-21,38H,12-15,19H2,1-3H3,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid?
2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid has a molecular weight of 550.63 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 90309243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).