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

C26H30F3NO4 — CID 175625345

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

2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 175625345) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
• PubChem CID: 175625345
• Molecular Formula: C26H30F3NO4
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
• InChI: InChI=1S/C26H30F3NO4/c1-24(2,23(32)33)34-21-7-4-6-20(16-21)25(3)14-5-15-30(17-25)22(31)13-10-18-8-11-19(12-9-18)26(27,28)29/h4,6-9,11-12,16H,5,10,13-15,17H2,1-3H3,(H,32,33)/t25-/m1/s1
• InChIKey: DZVVUDWSDUHJPJ-RUZDIDTESA-N
• XLogP: 5.46
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid (CID 175625345) is 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O.

What is the InChIKey of 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

The InChIKey is DZVVUDWSDUHJPJ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-24(2,23(32)33)34-21-7-4-6-20(16-21)25(3)14-5-15-30(17-25)22(31)13-10-18-8-11-19(12-9-18)26(27,28)29/h4,6-9,11-12,16H,5,10,13-15,17H2,1-3H3,(H,32,33)/t25-/m1/s1.

What are the key properties of 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid?

2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 175625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).