2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid

C22H24F3NO2 — CID 68773919

IUPAC2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-11-16(9-10-26(15)14-21(27)28)12-18-7-8-19(22(23,24)25)13-20(18)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28)
InChIKeyQUKRJGXKZTWJIQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.10
Rot. Bonds5

About 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid

2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 68773919) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID68773919
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-11-16(9-10-26(15)14-21(27)28)12-18-7-8-19(22(23,24)25)13-20(18)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28)
InChIKeyQUKRJGXKZTWJIQ-UHFFFAOYSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 68773919) is 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is CC1CC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)CCN1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is QUKRJGXKZTWJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-15-11-16(9-10-26(15)14-21(27)28)12-18-7-8-19(22(23,24)25)13-20(18)17-5-3-2-4-6-17/h2-8,13,15-16H,9-12,14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 68773919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).