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

C22H20F7NO2 — CID 143215726

IUPAC2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc(F)cc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H20F7NO2/c23-17-6-3-15(18(11-17)22(27,28)29)12-30-8-7-13(10-20(31)32)9-19(30)14-1-4-16(5-2-14)21(24,25)26/h1-6,11,13,19H,7-10,12H2,(H,31,32)
InChIKeyJBKULSMJMIPEMN-UHFFFAOYSA-N
MW463.39 g/mol
LogP6.29
Rot. Bonds5

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

2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 143215726) has the molecular formula C22H20F7NO2 and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID143215726
Molecular FormulaC22H20F7NO2
Molecular Weight463.39 g/mol
Exact Mass463.14
IUPAC Name2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc(F)cc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H20F7NO2/c23-17-6-3-15(18(11-17)22(27,28)29)12-30-8-7-13(10-20(31)32)9-19(30)14-1-4-16(5-2-14)21(24,25)26/h1-6,11,13,19H,7-10,12H2,(H,31,32)
InChIKeyJBKULSMJMIPEMN-UHFFFAOYSA-N
XLogP6.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 143215726) is 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccc(F)cc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is JBKULSMJMIPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7NO2/c23-17-6-3-15(18(11-17)22(27,28)29)12-30-8-7-13(10-20(31)32)9-19(30)14-1-4-16(5-2-14)21(24,25)26/h1-6,11,13,19H,7-10,12H2,(H,31,32).
What are the key properties of 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 463.39 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143215726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).