2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid

C22H24F3NO2 — CID 68770039

IUPAC2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(Cc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-12-16(10-11-26(15)14-20(27)28)13-18-8-5-9-19(22(23,24)25)21(18)17-6-3-2-4-7-17/h2-9,15-16H,10-14H2,1H3,(H,27,28)
InChIKeyBVNZNLUFFMEBRK-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.10
Rot. Bonds5

About 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid

2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 68770039) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID68770039
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(Cc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-12-16(10-11-26(15)14-20(27)28)13-18-8-5-9-19(22(23,24)25)21(18)17-6-3-2-4-7-17/h2-9,15-16H,10-14H2,1H3,(H,27,28)
InChIKeyBVNZNLUFFMEBRK-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-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 68770039) is 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is CC1CC(Cc2cccc(C(F)(F)F)c2-c2ccccc2)CCN1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is BVNZNLUFFMEBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-15-12-16(10-11-26(15)14-20(27)28)13-18-8-5-9-19(22(23,24)25)21(18)17-6-3-2-4-7-17/h2-9,15-16H,10-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[2-methyl-4-[[2-phenyl-3-(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-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 68770039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).