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

C22H21F6NO2 — CID 87448368

IUPAC2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-7-5-15(6-8-17)19-11-14(12-20(30)31)9-10-29(19)13-16-3-1-2-4-18(16)22(26,27)28/h1-8,14,19H,9-13H2,(H,30,31)/t14-,19+/m1/s1
InChIKeyQPPGLSYSNKNBHI-KUHUBIRLSA-N
MW445.40 g/mol
LogP6.15
Rot. Bonds5

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

2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 87448368) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID87448368
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(Cc2ccccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2/c23-21(24,25)17-7-5-15(6-8-17)19-11-14(12-20(30)31)9-10-29(19)13-16-3-1-2-4-18(16)22(26,27)28/h1-8,14,19H,9-13H2,(H,30,31)/t14-,19+/m1/s1
InChIKeyQPPGLSYSNKNBHI-KUHUBIRLSA-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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Related Compounds

2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
2-[(5R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
CID 143215690
1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
CID 86761036
2-methylbutane;2-[1-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215767
2-[(2S)-1-(2,2-dimethylpropyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2-methylbut-1-en-3-yne
CID 143569584
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (CID 87448368) is 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(Cc2ccccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is QPPGLSYSNKNBHI-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H21F6NO2/c23-21(24,25)17-7-5-15(6-8-17)19-11-14(12-20(30)31)9-10-29(19)13-16-3-1-2-4-18(16)22(26,27)28/h1-8,14,19H,9-13H2,(H,30,31)/t14-,19+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(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-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 87448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).