2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid

C23H20F9NO3 — CID 76697366

IUPAC2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F9NO3/c24-21(25,26)16-3-6-18(22(27,28)29)15(11-16)12-33-8-7-13(10-20(34)35)9-19(33)14-1-4-17(5-2-14)36-23(30,31)32/h1-6,11,13,19H,7-10,12H2,(H,34,35)
InChIKeyAEDXXRZRPKBFPK-UHFFFAOYSA-N
MW529.40 g/mol
LogP7.05
Rot. Bonds6

About 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid

2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid (PubChem CID 76697366) has the molecular formula C23H20F9NO3 and a molecular weight of 529.40 g/mol. Its IUPAC name is 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
PubChem CID76697366
Molecular FormulaC23H20F9NO3
Molecular Weight529.40 g/mol
Exact Mass529.13
IUPAC Name2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F9NO3/c24-21(25,26)16-3-6-18(22(27,28)29)15(11-16)12-33-8-7-13(10-20(34)35)9-19(33)14-1-4-17(5-2-14)36-23(30,31)32/h1-6,11,13,19H,7-10,12H2,(H,34,35)
InChIKeyAEDXXRZRPKBFPK-UHFFFAOYSA-N
XLogP7.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid (CID 76697366) is 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is AEDXXRZRPKBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F9NO3/c24-21(25,26)16-3-6-18(22(27,28)29)15(11-16)12-33-8-7-13(10-20(34)35)9-19(33)14-1-4-17(5-2-14)36-23(30,31)32/h1-6,11,13,19H,7-10,12H2,(H,34,35).
What are the key properties of 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid?
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 529.40 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 76697366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).