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

C22H21F6NO2 — CID 76697399

IUPAC2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cccc(C(F)(F)F)c2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-6-4-16(5-7-17)19-11-14(12-20(30)31)8-9-29(19)13-15-2-1-3-18(10-15)22(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H,30,31)
InChIKeyLKLYPAJPOGFPJI-UHFFFAOYSA-N
MW445.40 g/mol
LogP6.15
Rot. Bonds5

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

2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 76697399) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID76697399
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cccc(C(F)(F)F)c2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-6-4-16(5-7-17)19-11-14(12-20(30)31)8-9-29(19)13-15-2-1-3-18(10-15)22(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H,30,31)
InChIKeyLKLYPAJPOGFPJI-UHFFFAOYSA-N
XLogP6.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (CID 76697399) is 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cccc(C(F)(F)F)c2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is LKLYPAJPOGFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2/c23-21(24,25)17-6-4-16(5-7-17)19-11-14(12-20(30)31)8-9-29(19)13-15-2-1-3-18(10-15)22(26,27)28/h1-7,10,14,19H,8-9,11-13H2,(H,30,31).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 445.40 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 76697399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).