2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid

C34H41FN2O6 — CID 90309572

IUPAC2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
SMILESCCC(CC)C1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(CC)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C34H41FN2O6/c1-5-23(6-2)34(41)16-18-37(19-17-34)32(40)36-26-20-29(22-30(21-26)43-28-14-10-25(35)11-15-28)42-27-12-8-24(9-13-27)33(4,7-3)31(38)39/h8-15,20-23,41H,5-7,16-19H2,1-4H3,(H,36,40)(H,38,39)
InChIKeyNHPKYERNJDRQQL-UHFFFAOYSA-N
MW592.71 g/mol
LogP7.96
Rot. Bonds11

About 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid

2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid (PubChem CID 90309572) has the molecular formula C34H41FN2O6 and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
PubChem CID90309572
Molecular FormulaC34H41FN2O6
Molecular Weight592.71 g/mol
Exact Mass592.29
IUPAC Name2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
SMILESCCC(CC)C1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(CC)C(=O)O)cc3)c2)CC1
InChIInChI=1S/C34H41FN2O6/c1-5-23(6-2)34(41)16-18-37(19-17-34)32(40)36-26-20-29(22-30(21-26)43-28-14-10-25(35)11-15-28)42-27-12-8-24(9-13-27)33(4,7-3)31(38)39/h8-15,20-23,41H,5-7,16-19H2,1-4H3,(H,36,40)(H,38,39)
InChIKeyNHPKYERNJDRQQL-UHFFFAOYSA-N
XLogP7.96
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
CID 90309258
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 90309054
4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)-5-pyridin-4-yloxyphenyl]piperazine-1-carboxamide
CID 166519351
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
CID 127027731
methyl 3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoate
CID 90309253
3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
CID 155783130
4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 90309190
2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90343951
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid (CID 90309572) is 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid is CCC(CC)C1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(CC)C(=O)O)cc3)c2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid?
The InChIKey is NHPKYERNJDRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O6/c1-5-23(6-2)34(41)16-18-37(19-17-34)32(40)36-26-20-29(22-30(21-26)43-28-14-10-25(35)11-15-28)42-27-12-8-24(9-13-27)33(4,7-3)31(38)39/h8-15,20-23,41H,5-7,16-19H2,1-4H3,(H,36,40)(H,38,39).
What are the key properties of 2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid?
2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid has a molecular weight of 592.71 g/mol, XLogP of 7.96, 11 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-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 90309572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).