2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid

C24H26F3NO5 — CID 10050148

IUPAC2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-20-7-3-5-17(13-20)18-6-4-12-28(14-18)22(31)32-15-16-8-10-19(11-9-16)24(25,26)27/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,29,30)
InChIKeyCHXFZRUQFRYVEM-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.46
Rot. Bonds6

About 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10050148) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID10050148
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-20-7-3-5-17(13-20)18-6-4-12-28(14-18)22(31)32-15-16-8-10-19(11-9-16)24(25,26)27/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,29,30)
InChIKeyCHXFZRUQFRYVEM-UHFFFAOYSA-N
XLogP5.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
CID 151641485
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147
2-methyl-2-[2-methyl-5-[(3R)-1-[2-[4-(trifluoromethyl)phenyl]ethoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10028650
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10050148) is 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is CHXFZRUQFRYVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-20-7-3-5-17(13-20)18-6-4-12-28(14-18)22(31)32-15-16-8-10-19(11-9-16)24(25,26)27/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).