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

C29H30F2N2O6 — CID 127027731

IUPAC4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-20-13-23(38-21-5-3-19(4-6-21)27(34)35)15-24(14-20)39-22-7-8-25(30)26(31)16-22/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyOPXCZLVWSZDHEE-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.65
Rot. Bonds8

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

4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (PubChem CID 127027731) has the molecular formula C29H30F2N2O6 and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
PubChem CID127027731
Molecular FormulaC29H30F2N2O6
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
SMILESCC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1
InChIInChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-20-13-23(38-21-5-3-19(4-6-21)27(34)35)15-24(14-20)39-22-7-8-25(30)26(31)16-22/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyOPXCZLVWSZDHEE-UHFFFAOYSA-N
XLogP6.65
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The IUPAC name of 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (CID 127027731) is 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid is CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(F)c(F)c3)c2)CC1.
What is the InChIKey of 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The InChIKey is OPXCZLVWSZDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-20-13-23(38-21-5-3-19(4-6-21)27(34)35)15-24(14-20)39-22-7-8-25(30)26(31)16-22/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid has a molecular weight of 540.56 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 127027731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).