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

C29H31FN2O6 — CID 90309325

IUPAC4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C29H31FN2O6/c1-19(2)18-29(36)11-13-32(14-12-29)28(35)31-22-15-25(37-23-7-3-20(4-8-23)27(33)34)17-26(16-22)38-24-9-5-21(30)6-10-24/h3-10,15-17,19,36H,11-14,18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyOWBQAZROQFUWPF-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.51
Rot. Bonds8

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

4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (PubChem CID 90309325) has the molecular formula C29H31FN2O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
PubChem CID90309325
Molecular FormulaC29H31FN2O6
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C29H31FN2O6/c1-19(2)18-29(36)11-13-32(14-12-29)28(35)31-22-15-25(37-23-7-3-20(4-8-23)27(33)34)17-26(16-22)38-24-9-5-21(30)6-10-24/h3-10,15-17,19,36H,11-14,18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyOWBQAZROQFUWPF-UHFFFAOYSA-N
XLogP6.51
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid with MolForge

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Related Compounds

US8975409, Example 9(3)
CID 71547555
2-[4-[3-(4-Fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid
CID 90309142
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]phenyl]piperazine-1-carboxamide
CID 166519341
4-[3-[[4-(2-Ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 166519354
S1PR2 Antagonist 43
CID 166519371
4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
CID 166519373
US8975409, Example 13
CID 89484778
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585347
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide
CID 71586626
2-{4-[3-(4-Fluorophenoxy)-5-{[(4-hydroxy-4-isobutyl-1-piperidinyl)carbonyl]amino}phenoxy]phenyl}-2-methylpropanoic acid
CID 71547556
US8975409, Example 19
CID 71547558
4-[3-({[4-(2-Ethylbutyl)-4-hydroxy-1-piperidinyl]carbonyl}amino)-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 71547628

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (CID 90309325) is 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The InChIKey is OWBQAZROQFUWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O6/c1-19(2)18-29(36)11-13-32(14-12-29)28(35)31-22-15-25(37-23-7-3-20(4-8-23)27(33)34)17-26(16-22)38-24-9-5-21(30)6-10-24/h3-10,15-17,19,36H,11-14,18H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid has a molecular weight of 522.57 g/mol, XLogP of 6.51, 8 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-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 90309325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).