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

C21H22F3NO2 — CID 42641650

IUPAC2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-9-5-4-8-17(18)20(15-6-2-1-3-7-15)16-10-12-25(13-11-16)14-19(26)27/h1-9,16,20H,10-14H2,(H,26,27)
InChIKeySJQQHCABKZYYBZ-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.63
Rot. Bonds5

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

2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 42641650) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID42641650
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)18-9-5-4-8-17(18)20(15-6-2-1-3-7-15)16-10-12-25(13-11-16)14-19(26)27/h1-9,16,20H,10-14H2,(H,26,27)
InChIKeySJQQHCABKZYYBZ-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 42641650) is 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is SJQQHCABKZYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)18-9-5-4-8-17(18)20(15-6-2-1-3-7-15)16-10-12-25(13-11-16)14-19(26)27/h1-9,16,20H,10-14H2,(H,26,27).
What are the key properties of 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 377.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 42641650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).