2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid

C32H36F2N2O6 — CID 90309258

IUPAC2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)C[C@]1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C[C@H]1F
InChIInChI=1S/C32H36F2N2O6/c1-20(2)18-32(40)13-14-36(19-28(32)34)30(39)35-23-15-26(17-27(16-23)42-25-11-7-22(33)8-12-25)41-24-9-5-21(6-10-24)31(3,4)29(37)38/h5-12,15-17,20,28,40H,13-14,18-19H2,1-4H3,(H,35,39)(H,37,38)/t28-,32-/m1/s1
InChIKeyWXSVZODVECXZSN-AKGWNBJDSA-N
MW582.64 g/mol
LogP7.13
Rot. Bonds9

About 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid

2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid (PubChem CID 90309258) has the molecular formula C32H36F2N2O6 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
PubChem CID90309258
Molecular FormulaC32H36F2N2O6
Molecular Weight582.64 g/mol
Exact Mass582.25
IUPAC Name2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)C[C@]1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C[C@H]1F
InChIInChI=1S/C32H36F2N2O6/c1-20(2)18-32(40)13-14-36(19-28(32)34)30(39)35-23-15-26(17-27(16-23)42-25-11-7-22(33)8-12-25)41-24-9-5-21(6-10-24)31(3,4)29(37)38/h5-12,15-17,20,28,40H,13-14,18-19H2,1-4H3,(H,35,39)(H,37,38)/t28-,32-/m1/s1
InChIKeyWXSVZODVECXZSN-AKGWNBJDSA-N
XLogP7.13
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
CID 155783130
N-[3-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155322993
2-[4-[3-(4-fluorophenoxy)-5-[(4-hydroxy-4-pentan-3-ylpiperidine-1-carbonyl)amino]phenoxy]phenyl]-2-methylbutanoic acid
CID 90309572
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
2-[4-[3-(2,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]propanoic acid
CID 90343951
1-[4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]phenyl]cyclopropane-1-carboxylic acid
CID 90343681
N-[3-[4-[2-(dimethylamino)ethylcarbamoyl]phenoxy]-5-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methylpropyl)piperidine-1-carboxamide
CID 155783006
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 90309054
N-[3-chloro-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide
CID 118728426
N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-cycloheptyl-4-hydroxypiperidine-1-carboxamide
CID 90308950
4-(2-ethylbutyl)-N-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 91826297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 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) is 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid is CC(C)C[C@]1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C[C@H]1F.
What is the InChIKey of 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is WXSVZODVECXZSN-AKGWNBJDSA-N. The full InChI is InChI=1S/C32H36F2N2O6/c1-20(2)18-32(40)13-14-36(19-28(32)34)30(39)35-23-15-26(17-27(16-23)42-25-11-7-22(33)8-12-25)41-24-9-5-21(6-10-24)31(3,4)29(37)38/h5-12,15-17,20,28,40H,13-14,18-19H2,1-4H3,(H,35,39)(H,37,38)/t28-,32-/m1/s1.
What are the key properties of 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid?
2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 582.64 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(3R,4S)-3-fluoro-4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90309258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).