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

C25H27F6NO2 — CID 143215802

IUPACcyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESC1CC1.O=C(O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2.C3H6/c23-21(24,25)17-5-1-14(2-6-17)13-29-10-9-15(12-20(30)31)11-19(29)16-3-7-18(8-4-16)22(26,27)28;1-2-3-1/h1-8,15,19H,9-13H2,(H,30,31);1-3H2
InChIKeyVFQHLVCHBYYTHF-UHFFFAOYSA-N
MW487.48 g/mol
LogP7.32
Rot. Bonds5

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

cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 143215802) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Namecyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
PubChem CID143215802
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Namecyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
SMILESC1CC1.O=C(O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO2.C3H6/c23-21(24,25)17-5-1-14(2-6-17)13-29-10-9-15(12-20(30)31)11-19(29)16-3-7-18(8-4-16)22(26,27)28;1-2-3-1/h1-8,15,19H,9-13H2,(H,30,31);1-3H2
InChIKeyVFQHLVCHBYYTHF-UHFFFAOYSA-N
XLogP7.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
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,4R)-2-[4-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 87448368
2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 143215726
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
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-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140522657
2-[1-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11592055
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 76697329
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(2S,4S)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[4-(trifluoromethyl)phenyl]hexyl]piperidin-4-yl]acetic acid
CID 91569361

Frequently Asked Questions

What is the IUPAC name of cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid (CID 143215802) is cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is C1CC1.O=C(O)CC1CCN(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is VFQHLVCHBYYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2.C3H6/c23-21(24,25)17-5-1-14(2-6-17)13-29-10-9-15(12-20(30)31)11-19(29)16-3-7-18(8-4-16)22(26,27)28;1-2-3-1/h1-8,15,19H,9-13H2,(H,30,31);1-3H2.
What are the key properties of cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid?
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 487.48 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 143215802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).