4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid

C31H35FN2O6 — CID 71547628

IUPAC4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C31H35FN2O6/c1-3-21(4-2)20-31(38)13-15-34(16-14-31)30(37)33-24-17-27(39-25-9-5-22(6-10-25)29(35)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyLGYZBTDIGHRUDF-UHFFFAOYSA-N
MW550.63 g/mol
LogP7.29
Rot. Bonds10

About 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid

4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid (PubChem CID 71547628) has the molecular formula C31H35FN2O6 and a molecular weight of 550.63 g/mol. Its IUPAC name is 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
PubChem CID71547628
Molecular FormulaC31H35FN2O6
Molecular Weight550.63 g/mol
Exact Mass550.25
IUPAC Name4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
SMILESCCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C31H35FN2O6/c1-3-21(4-2)20-31(38)13-15-34(16-14-31)30(37)33-24-17-27(39-25-9-5-22(6-10-25)29(35)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyLGYZBTDIGHRUDF-UHFFFAOYSA-N
XLogP7.29
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)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
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methylphenoxy)benzamide
CID 71586533
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
CID 71586623
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The IUPAC name of 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid (CID 71547628) is 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The canonical SMILES for 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid is CCC(CC)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-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
The InChIKey is LGYZBTDIGHRUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O6/c1-3-21(4-2)20-31(38)13-15-34(16-14-31)30(37)33-24-17-27(39-25-9-5-22(6-10-25)29(35)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid?
4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid has a molecular weight of 550.63 g/mol, XLogP of 7.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 71547628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).