2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C22H21F6NO2 — CID 25268705

IUPAC2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCN1C(c2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)CCCC1C(F)(F)F
InChIInChI=1S/C22H21F6NO2/c1-29-18(3-2-4-19(29)22(26,27)28)16-10-13(11-20(30)31)9-15(12-16)14-5-7-17(8-6-14)21(23,24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,30,31)
InChIKeyLCYVRUBXMLWYCR-UHFFFAOYSA-N
MW445.40 g/mol
LogP6.09
Rot. Bonds4

About 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 25268705) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID25268705
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCN1C(c2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)CCCC1C(F)(F)F
InChIInChI=1S/C22H21F6NO2/c1-29-18(3-2-4-19(29)22(26,27)28)16-10-13(11-20(30)31)9-15(12-16)14-5-7-17(8-6-14)21(23,24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,30,31)
InChIKeyLCYVRUBXMLWYCR-UHFFFAOYSA-N
XLogP6.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 25268705) is 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CN1C(c2cc(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c2)CCCC1C(F)(F)F.
What is the InChIKey of 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is LCYVRUBXMLWYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-29-18(3-2-4-19(29)22(26,27)28)16-10-13(11-20(30)31)9-15(12-16)14-5-7-17(8-6-14)21(23,24)25/h5-10,12,18-19H,2-4,11H2,1H3,(H,30,31).
What are the key properties of 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 445.40 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 25268705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).