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

C26H30F3NO4 — CID 175625345

IUPAC2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=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
InChIKeyDZVVUDWSDUHJPJ-RUZDIDTESA-N
MW477.52 g/mol
LogP5.46
Rot. Bonds7

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 Name2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID175625345
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name2-methyl-2-[3-[(3S)-3-methyl-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@]2(C)CCCN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)c1)C(=O)O
InChIInChI=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
InChIKeyDZVVUDWSDUHJPJ-RUZDIDTESA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).