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

C24H26F3NO6 — CID 68883538

IUPAC2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO6/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)34-24(25,26)27/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,29,30)
InChIKeyCBZRNQIGFWUNNW-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.34
Rot. Bonds7

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

2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 68883538) has the molecular formula C24H26F3NO6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID68883538
Molecular FormulaC24H26F3NO6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO6/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)34-24(25,26)27/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,29,30)
InChIKeyCBZRNQIGFWUNNW-UHFFFAOYSA-N
XLogP5.34
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
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
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
CID 151641485
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
2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10388494
2-methyl-2-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid (CID 68883538) is 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is CBZRNQIGFWUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO6/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)34-24(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-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 481.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 68883538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).