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

C30H33FN2O6 — CID 90309098

IUPAC2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(CC(=O)O)cc3)c2)CC1
InChIInChI=1S/C30H33FN2O6/c1-20(2)19-30(37)11-13-33(14-12-30)29(36)32-23-16-26(38-24-7-3-21(4-8-24)15-28(34)35)18-27(17-23)39-25-9-5-22(31)6-10-25/h3-10,16-18,20,37H,11-15,19H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyQCUXYYRTAQYVIJ-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.44
Rot. Bonds9

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

2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid (PubChem CID 90309098) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid
PubChem CID90309098
Molecular FormulaC30H33FN2O6
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Name2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(CC(=O)O)cc3)c2)CC1
InChIInChI=1S/C30H33FN2O6/c1-20(2)19-30(37)11-13-33(14-12-30)29(36)32-23-16-26(38-24-7-3-21(4-8-24)15-28(34)35)18-27(17-23)39-25-9-5-22(31)6-10-25/h3-10,16-18,20,37H,11-15,19H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyQCUXYYRTAQYVIJ-UHFFFAOYSA-N
XLogP6.44
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.44
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]acetic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid (CID 90309098) is 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(CC(=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]acetic acid?
The InChIKey is QCUXYYRTAQYVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-20(2)19-30(37)11-13-33(14-12-30)29(36)32-23-16-26(38-24-7-3-21(4-8-24)15-28(34)35)18-27(17-23)39-25-9-5-22(31)6-10-25/h3-10,16-18,20,37H,11-15,19H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid?
2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]acetic acid has a molecular weight of 536.60 g/mol, XLogP of 6.44, 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]acetic acid is sourced from PubChem (CID 90309098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).