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

C24H26F3NO5 — CID 10050147

IUPAC2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,22(30)31)32-20-7-3-5-17(14-20)18-6-4-12-28(15-18)21(29)13-16-8-10-19(11-9-16)33-24(25,26)27/h3,5,7-11,14,18H,4,6,12-13,15H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyVRZLWWGJVNWPSI-SFHVURJKSA-N
MW465.47 g/mol
LogP4.78
Rot. Bonds7

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

2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10050147) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID10050147
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,22(30)31)32-20-7-3-5-17(14-20)18-6-4-12-28(15-18)21(29)13-16-8-10-19(11-9-16)33-24(25,26)27/h3,5,7-11,14,18H,4,6,12-13,15H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyVRZLWWGJVNWPSI-SFHVURJKSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10050147) is 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc([C@H]2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is VRZLWWGJVNWPSI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-23(2,22(30)31)32-20-7-3-5-17(14-20)18-6-4-12-28(15-18)21(29)13-16-8-10-19(11-9-16)33-24(25,26)27/h3,5,7-11,14,18H,4,6,12-13,15H2,1-2H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10050147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).