3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

C24H22F9NO2 — CID 76697329

IUPAC3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F9NO2/c25-22(26,27)17-4-2-15(3-5-17)20-11-14(1-8-21(35)36)9-10-34(20)13-16-12-18(23(28,29)30)6-7-19(16)24(31,32)33/h2-7,12,14,20H,1,8-11,13H2,(H,35,36)
InChIKeyJWSFIHUPVUMYED-UHFFFAOYSA-N
MW527.43 g/mol
LogP7.56
Rot. Bonds6

About 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid

3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 76697329) has the molecular formula C24H22F9NO2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID76697329
Molecular FormulaC24H22F9NO2
Molecular Weight527.43 g/mol
Exact Mass527.15
IUPAC Name3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F9NO2/c25-22(26,27)17-4-2-15(3-5-17)20-11-14(1-8-21(35)36)9-10-34(20)13-16-12-18(23(28,29)30)6-7-19(16)24(31,32)33/h2-7,12,14,20H,1,8-11,13H2,(H,35,36)
InChIKeyJWSFIHUPVUMYED-UHFFFAOYSA-N
XLogP7.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(2S,4R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoate
CID 91259900
2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetic acid
CID 76697366
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-[(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
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
methyl 2-[(3S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 162552661
2-[2-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 76697399
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(2S,4R)-1-[[2-propyl-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678459
2-[(2S,4R)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
CID 87678219

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid (CID 76697329) is 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is JWSFIHUPVUMYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F9NO2/c25-22(26,27)17-4-2-15(3-5-17)20-11-14(1-8-21(35)36)9-10-34(20)13-16-12-18(23(28,29)30)6-7-19(16)24(31,32)33/h2-7,12,14,20H,1,8-11,13H2,(H,35,36).
What are the key properties of 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid?
3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 527.43 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 76697329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).