2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid

C23H24F3NO4 — CID 22399400

IUPAC2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C23H24F3NO4/c1-22(2,21(29)30)31-19-9-5-15(6-10-19)16-11-13-27(14-12-16)20(28)17-3-7-18(8-4-17)23(24,25)26/h3-10,16H,11-14H2,1-2H3,(H,29,30)
InChIKeyFIZSFBWMSYGRET-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.97
Rot. Bonds5

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

2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid (PubChem CID 22399400) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid
PubChem CID22399400
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C23H24F3NO4/c1-22(2,21(29)30)31-19-9-5-15(6-10-19)16-11-13-27(14-12-16)20(28)17-3-7-18(8-4-17)23(24,25)26/h3-10,16H,11-14H2,1-2H3,(H,29,30)
InChIKeyFIZSFBWMSYGRET-UHFFFAOYSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid (CID 22399400) is 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid is CC(C)(Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid?
The InChIKey is FIZSFBWMSYGRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-22(2,21(29)30)31-19-9-5-15(6-10-19)16-11-13-27(14-12-16)20(28)17-3-7-18(8-4-17)23(24,25)26/h3-10,16H,11-14H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid?
2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid has a molecular weight of 435.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 22399400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).