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

C22H24F3NO2 — CID 42641654

IUPAC2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-13-18(11-12-26(15)14-20(27)28)21(16-5-3-2-4-6-16)17-7-9-19(10-8-17)22(23,24)25/h2-10,15,18,21H,11-14H2,1H3,(H,27,28)
InChIKeyVAQJWRYOFHXHIP-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.02
Rot. Bonds5

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

2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 42641654) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID42641654
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCC1CC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1CC(=O)O
InChIInChI=1S/C22H24F3NO2/c1-15-13-18(11-12-26(15)14-20(27)28)21(16-5-3-2-4-6-16)17-7-9-19(10-8-17)22(23,24)25/h2-10,15,18,21H,11-14H2,1H3,(H,27,28)
InChIKeyVAQJWRYOFHXHIP-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
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-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 42641654) is 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is CC1CC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1CC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is VAQJWRYOFHXHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-15-13-18(11-12-26(15)14-20(27)28)21(16-5-3-2-4-6-16)17-7-9-19(10-8-17)22(23,24)25/h2-10,15,18,21H,11-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[2-methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 5.02, 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-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 42641654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).