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

C29H30F2N2O6 — CID 90309191

IUPAC3-fluoro-4-[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)cc3F)c2)CC1
InChIInChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-21-14-23(38-22-6-4-20(30)5-7-22)16-24(15-21)39-26-8-3-19(27(34)35)13-25(26)31/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyPKCNVJASVJLWJX-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.65
Rot. Bonds8

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

3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (PubChem CID 90309191) has the molecular formula C29H30F2N2O6 and a molecular weight of 540.56 g/mol. Its IUPAC name is 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid
PubChem CID90309191
Molecular FormulaC29H30F2N2O6
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name3-fluoro-4-[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)cc3F)c2)CC1
InChIInChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-21-14-23(38-22-6-4-20(30)5-7-22)16-24(15-21)39-26-8-3-19(27(34)35)13-25(26)31/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyPKCNVJASVJLWJX-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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid (CID 90309191) is 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-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)cc3F)c2)CC1.
What is the InChIKey of 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
The InChIKey is PKCNVJASVJLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O6/c1-18(2)17-29(37)9-11-33(12-10-29)28(36)32-21-14-23(38-22-6-4-20(30)5-7-22)16-24(15-21)39-26-8-3-19(27(34)35)13-25(26)31/h3-8,13-16,18,37H,9-12,17H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid?
3-fluoro-4-[3-(4-fluorophenoxy)-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 3-fluoro-4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 90309191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).